GENERAL INFO

Title: 000103545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 3 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: -915.178295181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4571 3.8884 -0.5304 5.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4980 -106.7174 -100.0226 -0.7888 1.5763 1.2616

JOB |

Energies

Energy Value Units
SCF Done: -915.178262175 Eh
Zero-point correction 0.248167 Eh
Thermal correction to Energy 0.265211 Eh
Thermal correction to Enthalpy 0.266155 Eh
Thermal correction to Gibbs Free Energy 0.203302 Eh
Sum of electronic and zero-point Energies -914.930095 Eh
Sum of electronic and thermal Energies -914.913051 Eh
Sum of electronic and thermal Enthalpies -914.912107 Eh
Sum of electronic and thermal Free Energies -914.974960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7508 -3.5243 0.5262 5.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6256 -106.5463 -100.6564 0.3022 -2.1434 1.9025

Report data Creative Commons License
This HTML file Creative Commons License