GENERAL INFO

Title: 000135924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 3 N 1
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: -817.802644160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8638 1.8086 -0.1515 6.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1229 -89.0322 -93.2837 0.0112 -0.5034 1.9144

JOB |

Energies

Energy Value Units
SCF Done: -817.802649442 Eh
Zero-point correction 0.216206 Eh
Thermal correction to Energy 0.228807 Eh
Thermal correction to Enthalpy 0.229751 Eh
Thermal correction to Gibbs Free Energy 0.177755 Eh
Sum of electronic and zero-point Energies -817.586444 Eh
Sum of electronic and thermal Energies -817.573842 Eh
Sum of electronic and thermal Enthalpies -817.572898 Eh
Sum of electronic and thermal Free Energies -817.624895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8772 1.7690 0.0824 6.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5382 -89.0114 -93.2122 0.2463 -0.5983 -2.0105

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