GENERAL INFO

Title: 000067834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 4 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: -1010.01527314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7007 0.0045 -0.0012 7.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8582 -86.1594 -101.3587 0.0035 -0.0029 -6.9155

JOB |

Energies

Energy Value Units
SCF Done: -1010.01527064 Eh
Zero-point correction 0.178229 Eh
Thermal correction to Energy 0.195378 Eh
Thermal correction to Enthalpy 0.196322 Eh
Thermal correction to Gibbs Free Energy 0.132029 Eh
Sum of electronic and zero-point Energies -1009.837041 Eh
Sum of electronic and thermal Energies -1009.819893 Eh
Sum of electronic and thermal Enthalpies -1009.818948 Eh
Sum of electronic and thermal Free Energies -1009.883242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7007 0.0157 -0.0017 7.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3502 -86.5163 -101.0015 0.0025 -0.0131 -7.2885

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