GENERAL INFO

Title: benomyl_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251722
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: -989.398865967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 1.6840 0.3116 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7900 -125.8778 -126.8924 -2.6073 -1.9356 0.2061

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Energies

Energy Value Units
SCF Done: -989.398865967 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 0.267474 Eh
Sum of electronic and zero-point Energies -989.080422 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 -989.131392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 1.6840 0.3116 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7900 -125.8778 -126.8924 -2.6073 -1.9356 0.2061

JOB |

Energies

Energy Value Units
SCF Done: -989.398865967 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 1.6840 0.3116 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7901 -125.8778 -126.8924 -2.6073 -1.9356 0.2061

JOB |

Energies

Energy Value Units
SCF Done: -989.398865967 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 1.6840 0.3116 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7901 -125.8778 -126.8924 -2.6073 -1.9356 0.2061

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468721665 Eh

Energy Value Units
HF -989.4687217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 1.5691 0.2805 1.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0960 -126.0795 -126.3671 -2.8085 -1.8914 0.1447

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