GENERAL INFO

Title: 000012678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 6 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: -1247.60407171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6480 -1.0816 -3.7431 6.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1266 -113.1174 -112.9549 2.6402 -0.0094 7.3642

JOB |

Energies

Energy Value Units
SCF Done: -1247.60404703 Eh
Zero-point correction 0.189124 Eh
Thermal correction to Energy 0.209663 Eh
Thermal correction to Enthalpy 0.210607 Eh
Thermal correction to Gibbs Free Energy 0.138544 Eh
Sum of electronic and zero-point Energies -1247.414923 Eh
Sum of electronic and thermal Energies -1247.394384 Eh
Sum of electronic and thermal Enthalpies -1247.393440 Eh
Sum of electronic and thermal Free Energies -1247.465503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8435 1.0378 -3.4438 6.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6879 -110.9041 -114.7277 3.2021 0.5811 -7.3801

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