GENERAL INFO

Title: 000036966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 6 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: -1250.70913617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 0.6357 -0.5707 0.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1965 -117.6365 -130.4027 -6.0070 -11.2638 -1.0519

JOB |

Energies

Energy Value Units
SCF Done: -1250.70909599 Eh
Zero-point correction 0.228905 Eh
Thermal correction to Energy 0.249392 Eh
Thermal correction to Enthalpy 0.250337 Eh
Thermal correction to Gibbs Free Energy 0.176748 Eh
Sum of electronic and zero-point Energies -1250.480191 Eh
Sum of electronic and thermal Energies -1250.459704 Eh
Sum of electronic and thermal Enthalpies -1250.458759 Eh
Sum of electronic and thermal Free Energies -1250.532348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1285 0.8527 -0.0758 0.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4171 -121.2476 -126.5720 2.3671 -12.8498 5.6848

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