GENERAL INFO

Title: 000060829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 2 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: -870.114977676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6304 -0.5686 -2.8175 6.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4440 -104.3270 -101.3468 0.3284 -2.5330 4.3093

JOB |

Energies

Energy Value Units
SCF Done: -870.114931979 Eh
Zero-point correction 0.252734 Eh
Thermal correction to Energy 0.268610 Eh
Thermal correction to Enthalpy 0.269554 Eh
Thermal correction to Gibbs Free Energy 0.209932 Eh
Sum of electronic and zero-point Energies -869.862198 Eh
Sum of electronic and thermal Energies -869.846322 Eh
Sum of electronic and thermal Enthalpies -869.845378 Eh
Sum of electronic and thermal Free Energies -869.905000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6478 -0.2915 2.8262 6.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5092 -105.4193 -100.4103 -0.5984 -1.9599 -3.7128

Report data Creative Commons License
This HTML file Creative Commons License