GENERAL INFO

Title: 000198534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 3 N 1 O 2
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: -969.258332588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5753 1.4700 1.2422 2.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6566 -95.8720 -108.7684 -1.6162 -5.4632 -4.5875

JOB |

Energies

Energy Value Units
SCF Done: -969.258383565 Eh
Zero-point correction 0.245653 Eh
Thermal correction to Energy 0.262308 Eh
Thermal correction to Enthalpy 0.263252 Eh
Thermal correction to Gibbs Free Energy 0.199936 Eh
Sum of electronic and zero-point Energies -969.012731 Eh
Sum of electronic and thermal Energies -968.996076 Eh
Sum of electronic and thermal Enthalpies -968.995132 Eh
Sum of electronic and thermal Free Energies -969.058447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5654 0.3589 -1.8999 2.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7952 -96.9954 -107.2147 -1.2776 -5.3164 -5.3950

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