GENERAL INFO

Title: 000020676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 1 N 3 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: -913.734197120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6992 0.4306 -0.2556 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0969 -107.9189 -100.9100 7.6015 -0.4250 2.8399

JOB |

Energies

Energy Value Units
SCF Done: -913.734197772 Eh
Zero-point correction 0.201987 Eh
Thermal correction to Energy 0.217753 Eh
Thermal correction to Enthalpy 0.218697 Eh
Thermal correction to Gibbs Free Energy 0.157484 Eh
Sum of electronic and zero-point Energies -913.532210 Eh
Sum of electronic and thermal Energies -913.516445 Eh
Sum of electronic and thermal Enthalpies -913.515500 Eh
Sum of electronic and thermal Free Energies -913.576714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6720 0.6598 0.2635 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6423 -105.5677 -102.6643 -5.0414 -2.7226 -4.1084

Report data Creative Commons License
This HTML file Creative Commons License