GENERAL INFO

Title: 000151346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -916.290935252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3021 0.9960 -0.5137 5.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6334 -111.8862 -103.3814 -0.9824 -1.5443 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -916.290951370 Eh
Zero-point correction 0.250506 Eh
Thermal correction to Energy 0.266490 Eh
Thermal correction to Enthalpy 0.267434 Eh
Thermal correction to Gibbs Free Energy 0.204818 Eh
Sum of electronic and zero-point Energies -916.040445 Eh
Sum of electronic and thermal Energies -916.024461 Eh
Sum of electronic and thermal Enthalpies -916.023517 Eh
Sum of electronic and thermal Free Energies -916.086133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3099 -0.9959 -0.4247 5.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6693 -111.8996 -103.3604 -0.7956 1.3929 0.4124

Report data Creative Commons License
This HTML file Creative Commons License