GENERAL INFO

Title: 000136469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -588.276038178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9238 0.0000 1.4013 4.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7422 -56.9946 -60.7547 0.0001 -2.0443 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -588.276032161 Eh
Zero-point correction 0.159534 Eh
Thermal correction to Energy 0.168955 Eh
Thermal correction to Enthalpy 0.169899 Eh
Thermal correction to Gibbs Free Energy 0.124782 Eh
Sum of electronic and zero-point Energies -588.116498 Eh
Sum of electronic and thermal Energies -588.107077 Eh
Sum of electronic and thermal Enthalpies -588.106133 Eh
Sum of electronic and thermal Free Energies -588.151250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9357 0.0000 -1.3674 4.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4161 -56.9946 -60.8522 0.0000 -2.0048 0.0000

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