GENERAL INFO

Title: benomyl_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251728
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: -989.398865965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 1.6841 0.3118 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7897 -125.8781 -126.8927 -2.6071 -1.9364 0.2049

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Energies

Energy Value Units
SCF Done: -989.398865965 Eh
Zero-point correction 0.318444 Eh
Thermal correction to Energy 0.338318 Eh
Thermal correction to Enthalpy 0.339262 Eh
Thermal correction to Gibbs Free Energy 0.267475 Eh
Sum of electronic and zero-point Energies -989.080421 Eh
Sum of electronic and thermal Energies -989.060548 Eh
Sum of electronic and thermal Enthalpies -989.059604 Eh
Sum of electronic and thermal Free Energies -989.131391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 1.6841 0.3118 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7897 -125.8780 -126.8927 -2.6071 -1.9364 0.2049

JOB |

Energies

Energy Value Units
SCF Done: -989.398865965 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 1.6841 0.3118 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7897 -125.8781 -126.8927 -2.6071 -1.9364 0.2049

JOB |

Energies

Energy Value Units
SCF Done: -989.398865965 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 1.6841 0.3118 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7897 -125.8781 -126.8927 -2.6071 -1.9364 0.2049

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468721648 Eh

Energy Value Units
HF -989.4687216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3586 1.5692 0.2807 1.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0957 -126.0798 -126.3673 -2.8083 -1.8920 0.1435

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