GENERAL INFO

Title: 000128226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 N 2 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: -785.805849247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8809 4.1667 0.3193 5.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0116 -91.1273 -95.6131 5.9712 0.5473 -1.5674

JOB |

Energies

Energy Value Units
SCF Done: -785.805807557 Eh
Zero-point correction 0.227449 Eh
Thermal correction to Energy 0.242560 Eh
Thermal correction to Enthalpy 0.243504 Eh
Thermal correction to Gibbs Free Energy 0.183778 Eh
Sum of electronic and zero-point Energies -785.578358 Eh
Sum of electronic and thermal Energies -785.563248 Eh
Sum of electronic and thermal Enthalpies -785.562304 Eh
Sum of electronic and thermal Free Energies -785.622030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9041 4.0989 0.7280 5.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8192 -90.7221 -95.8839 6.3890 1.2096 -1.1267

Report data Creative Commons License
This HTML file Creative Commons License