GENERAL INFO

Title: 000063475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -861.708122592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8272 1.4387 -0.0188 4.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2995 -113.3979 -102.8522 8.7478 0.0351 -0.2689

JOB |

Energies

Energy Value Units
SCF Done: -861.708124173 Eh
Zero-point correction 0.223169 Eh
Thermal correction to Energy 0.238464 Eh
Thermal correction to Enthalpy 0.239408 Eh
Thermal correction to Gibbs Free Energy 0.179229 Eh
Sum of electronic and zero-point Energies -861.484955 Eh
Sum of electronic and thermal Energies -861.469660 Eh
Sum of electronic and thermal Enthalpies -861.468716 Eh
Sum of electronic and thermal Free Energies -861.528896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8362 1.4145 -0.0094 4.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0059 -113.5773 -102.8535 -8.6162 0.0268 0.2604

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