GENERAL INFO

Title: 000177845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 2 O 7
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: -1189.33334385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4172 -0.5299 -2.7812 6.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0179 -115.5435 -123.1991 -11.6757 1.3520 0.8333

JOB |

Energies

Energy Value Units
SCF Done: -1189.33348067 Eh
Zero-point correction 0.232984 Eh
Thermal correction to Energy 0.252707 Eh
Thermal correction to Enthalpy 0.253651 Eh
Thermal correction to Gibbs Free Energy 0.182870 Eh
Sum of electronic and zero-point Energies -1189.100497 Eh
Sum of electronic and thermal Energies -1189.080773 Eh
Sum of electronic and thermal Enthalpies -1189.079829 Eh
Sum of electronic and thermal Free Energies -1189.150610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3518 -1.4761 -2.5572 6.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5759 -120.7554 -121.9600 -9.7065 2.5837 -2.3584

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