GENERAL INFO

Title: 000009573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 1 N 1 O 2
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: -806.654141459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3836 0.8663 -1.8165 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0491 -96.5819 -103.2654 -4.1210 -10.7249 -3.9110

JOB |

Energies

Energy Value Units
SCF Done: -806.654134958 Eh
Zero-point correction 0.223651 Eh
Thermal correction to Energy 0.238551 Eh
Thermal correction to Enthalpy 0.239496 Eh
Thermal correction to Gibbs Free Energy 0.178774 Eh
Sum of electronic and zero-point Energies -806.430484 Eh
Sum of electronic and thermal Energies -806.415583 Eh
Sum of electronic and thermal Enthalpies -806.414639 Eh
Sum of electronic and thermal Free Energies -806.475361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3632 -0.8699 -1.8190 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1751 -96.3775 -103.1774 -4.8594 10.4169 3.5942

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