GENERAL INFO

Title: Benzpyrimoxan_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352381
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F3N2O3
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: -1253.82177572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3929 -1.8056 4.0156 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5904 -131.0867 -140.1290 -21.7220 0.7220 5.3926

JOB |

Energies

Energy Value Units
SCF Done: -1253.82177572 Eh
Zero-point correction 0.297450 Eh
Thermal correction to Energy 0.317402 Eh
Thermal correction to Enthalpy 0.318346 Eh
Thermal correction to Gibbs Free Energy 0.244797 Eh
Sum of electronic and zero-point Energies -1253.524326 Eh
Sum of electronic and thermal Energies -1253.504374 Eh
Sum of electronic and thermal Enthalpies -1253.503429 Eh
Sum of electronic and thermal Free Energies -1253.576979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3929 -1.8056 4.0156 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5904 -131.0867 -140.1290 -21.7220 0.7220 5.3926

JOB |

Energies

Energy Value Units
SCF Done: -1253.82177572 Eh

Energy Value Units
HF -1253.8217757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3929 -1.8056 4.0156 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5904 -131.0867 -140.1290 -21.7220 0.7220 5.3926

JOB |

Energies

Energy Value Units
SCF Done: -1253.82177572 Eh

Energy Value Units
HF -1253.8217757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3929 -1.8056 4.0156 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5904 -131.0867 -140.1290 -21.7220 0.7220 5.3926

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.90792992 Eh

Energy Value Units
HF -1253.9079299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2464 -1.7748 3.8789 5.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5872 -131.0235 -139.4879 -20.8176 0.7026 5.2401

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