GENERAL INFO

Title: 000121502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -741.694625558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5229 0.4441 -1.8286 4.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9021 -75.6378 -84.9847 0.8197 -6.9063 3.1569

JOB |

Energies

Energy Value Units
SCF Done: -741.694625406 Eh
Zero-point correction 0.201531 Eh
Thermal correction to Energy 0.214661 Eh
Thermal correction to Enthalpy 0.215605 Eh
Thermal correction to Gibbs Free Energy 0.161225 Eh
Sum of electronic and zero-point Energies -741.493095 Eh
Sum of electronic and thermal Energies -741.479965 Eh
Sum of electronic and thermal Enthalpies -741.479021 Eh
Sum of electronic and thermal Free Energies -741.533400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5665 -0.0921 -1.7706 4.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7656 -74.9857 -85.8489 0.5210 7.1466 -1.9594

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