GENERAL INFO

Title: 000067611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 2 O 1 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1089.28701442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2950 4.5655 0.7217 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6954 -103.1836 -112.4653 -1.6364 1.4253 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -1089.28699576 Eh
Zero-point correction 0.218521 Eh
Thermal correction to Energy 0.234201 Eh
Thermal correction to Enthalpy 0.235145 Eh
Thermal correction to Gibbs Free Energy 0.172377 Eh
Sum of electronic and zero-point Energies -1089.068475 Eh
Sum of electronic and thermal Energies -1089.052795 Eh
Sum of electronic and thermal Enthalpies -1089.051851 Eh
Sum of electronic and thermal Free Energies -1089.114619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3443 4.6156 0.1651 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7124 -102.8011 -112.1196 1.2370 2.0370 1.2850

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