GENERAL INFO

Title: 000154048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 F 1 N 2 O 3
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: -977.552616217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0099 -1.0165 1.1270 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9126 -133.4103 -117.9327 19.6353 5.8759 -4.0458

JOB |

Energies

Energy Value Units
SCF Done: -977.552641044 Eh
Zero-point correction 0.292002 Eh
Thermal correction to Energy 0.311792 Eh
Thermal correction to Enthalpy 0.312736 Eh
Thermal correction to Gibbs Free Energy 0.242669 Eh
Sum of electronic and zero-point Energies -977.260639 Eh
Sum of electronic and thermal Energies -977.240849 Eh
Sum of electronic and thermal Enthalpies -977.239905 Eh
Sum of electronic and thermal Free Energies -977.309972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 1.0469 1.1670 1.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4849 -136.4519 -117.8097 17.2123 -4.7200 3.6826

Report data Creative Commons License
This HTML file Creative Commons License