GENERAL INFO

Title: 000059062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 6 O 3
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: -1172.44931445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5018 1.2546 -1.5016 2.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4675 -110.7100 -106.5033 -5.6232 7.4794 -3.9789

JOB |

Energies

Energy Value Units
SCF Done: -1172.44919260 Eh
Zero-point correction 0.184785 Eh
Thermal correction to Energy 0.204413 Eh
Thermal correction to Enthalpy 0.205357 Eh
Thermal correction to Gibbs Free Energy 0.133488 Eh
Sum of electronic and zero-point Energies -1172.264407 Eh
Sum of electronic and thermal Energies -1172.244780 Eh
Sum of electronic and thermal Enthalpies -1172.243835 Eh
Sum of electronic and thermal Free Energies -1172.315704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 1.8086 0.7799 2.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9550 -105.9688 -110.6291 8.6458 3.9540 4.1252

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