GENERAL INFO

Title: benomyl_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251726
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.398865936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2520 1.6839 0.3109 1.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7901 -125.8770 -126.8938 2.6067 1.9331 0.2048

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Energies

Energy Value Units
SCF Done: -989.398865936 Eh
Zero-point correction 0.318445 Eh
Thermal correction to Energy 0.338319 Eh
Thermal correction to Enthalpy 0.339263 Eh
Thermal correction to Gibbs Free Energy 0.267473 Eh
Sum of electronic and zero-point Energies -989.080421 Eh
Sum of electronic and thermal Energies -989.060547 Eh
Sum of electronic and thermal Enthalpies -989.059603 Eh
Sum of electronic and thermal Free Energies -989.131393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2520 1.6839 0.3109 1.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7901 -125.8770 -126.8937 2.6067 1.9332 0.2048

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Energies

Energy Value Units
SCF Done: -989.398865936 Eh

Energy Value Units
HF -989.3988659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2520 1.6839 0.3109 1.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7901 -125.8769 -126.8938 2.6067 1.9331 0.2048

JOB |

Energies

Energy Value Units
SCF Done: -989.398865936 Eh

Energy Value Units
HF -989.3988659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2520 1.6839 0.3109 1.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7901 -125.8769 -126.8938 2.6067 1.9331 0.2048

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.468722208 Eh

Energy Value Units
HF -989.4687222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3581 1.5691 0.2798 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0962 -126.0788 -126.3683 2.8078 1.8891 0.1434

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