GENERAL INFO

Title: benomyl_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251740
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: -989.398792273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 1.4365 0.4702 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8698 -123.1987 -127.0528 4.1141 -3.8959 -1.2159

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Energies

Energy Value Units
SCF Done: -989.398792273 Eh
Zero-point correction 0.318194 Eh
Thermal correction to Energy 0.338132 Eh
Thermal correction to Enthalpy 0.339076 Eh
Thermal correction to Gibbs Free Energy 0.267306 Eh
Sum of electronic and zero-point Energies -989.080598 Eh
Sum of electronic and thermal Energies -989.060660 Eh
Sum of electronic and thermal Enthalpies -989.059716 Eh
Sum of electronic and thermal Free Energies -989.131486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3395 1.4365 0.4702 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8698 -123.1986 -127.0528 4.1141 -3.8959 -1.2159

JOB |

Energies

Energy Value Units
SCF Done: -989.398792273 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 1.4365 0.4702 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8698 -123.1986 -127.0528 4.1141 -3.8959 -1.2159

JOB |

Energies

Energy Value Units
SCF Done: -989.398792273 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 1.4365 0.4702 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8698 -123.1986 -127.0528 4.1141 -3.8959 -1.2159

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468750378 Eh

Energy Value Units
HF -989.4687504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2005 1.3726 0.4195 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0170 -123.5448 -126.5590 3.9685 -3.8083 -1.3183

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