GENERAL INFO

Title: 000074100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 1 N 2 O 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: -822.399255690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 -3.1025 -0.0008 3.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6275 -100.3498 -107.2919 7.8484 0.0027 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -822.399249742 Eh
Zero-point correction 0.194817 Eh
Thermal correction to Energy 0.208636 Eh
Thermal correction to Enthalpy 0.209580 Eh
Thermal correction to Gibbs Free Energy 0.152465 Eh
Sum of electronic and zero-point Energies -822.204432 Eh
Sum of electronic and thermal Energies -822.190614 Eh
Sum of electronic and thermal Enthalpies -822.189670 Eh
Sum of electronic and thermal Free Energies -822.246785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9785 -3.0931 0.0008 3.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2550 -100.7175 -107.2918 -7.9454 0.0028 0.0034

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