GENERAL INFO

Title: 000144930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 F 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: -570.976400022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 -0.0028 0.0011 5.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7506 -58.9565 -58.9570 -0.0057 0.0050 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.976400909 Eh
Zero-point correction 0.142102 Eh
Thermal correction to Energy 0.152832 Eh
Thermal correction to Enthalpy 0.153776 Eh
Thermal correction to Gibbs Free Energy 0.105768 Eh
Sum of electronic and zero-point Energies -570.834299 Eh
Sum of electronic and thermal Energies -570.823569 Eh
Sum of electronic and thermal Enthalpies -570.822625 Eh
Sum of electronic and thermal Free Energies -570.870633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 -0.0008 0.0008 5.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7318 -58.9565 -58.9570 0.0029 -0.0034 -0.0003

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