GENERAL INFO

Title: 000192913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 3 N 1 O 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: -895.316315789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2439 -2.8260 1.5159 3.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8018 -97.5878 -95.8988 8.3828 -6.7084 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -895.316291483 Eh
Zero-point correction 0.260934 Eh
Thermal correction to Energy 0.278021 Eh
Thermal correction to Enthalpy 0.278965 Eh
Thermal correction to Gibbs Free Energy 0.214731 Eh
Sum of electronic and zero-point Energies -895.055358 Eh
Sum of electronic and thermal Energies -895.038271 Eh
Sum of electronic and thermal Enthalpies -895.037327 Eh
Sum of electronic and thermal Free Energies -895.101561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2591 3.1964 0.0338 3.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0335 -96.7550 -96.1400 -10.3150 1.4558 -1.2912

Report data Creative Commons License
This HTML file Creative Commons License