GENERAL INFO

Title: 000036954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 9 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: -1510.16435267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 3.7073 -1.1485 3.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2392 -132.0818 -125.9360 4.3090 15.7761 4.3490

JOB |

Energies

Energy Value Units
SCF Done: -1510.16427067 Eh
Zero-point correction 0.199026 Eh
Thermal correction to Energy 0.221230 Eh
Thermal correction to Enthalpy 0.222174 Eh
Thermal correction to Gibbs Free Energy 0.145371 Eh
Sum of electronic and zero-point Energies -1509.965245 Eh
Sum of electronic and thermal Energies -1509.943041 Eh
Sum of electronic and thermal Enthalpies -1509.942097 Eh
Sum of electronic and thermal Free Energies -1510.018899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2031 -3.5819 1.4881 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0892 -130.6030 -125.4878 -4.9086 -13.5394 5.7460

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