GENERAL INFO

Title: 000113207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 3 N 1 O 4
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: -1155.27567409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3620 5.4852 0.0003 8.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7725 -134.6766 -120.9866 2.3487 0.0037 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1155.27566732 Eh
Zero-point correction 0.212946 Eh
Thermal correction to Energy 0.231234 Eh
Thermal correction to Enthalpy 0.232179 Eh
Thermal correction to Gibbs Free Energy 0.165233 Eh
Sum of electronic and zero-point Energies -1155.062721 Eh
Sum of electronic and thermal Energies -1155.044433 Eh
Sum of electronic and thermal Enthalpies -1155.043489 Eh
Sum of electronic and thermal Free Energies -1155.110435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2822 -5.5763 -0.0003 8.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2997 -135.0504 -120.9868 -2.3681 -0.0030 -0.0050

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