GENERAL INFO

Title: 000156877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 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: -1082.29431158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8961 -0.0624 -0.1231 7.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4909 -125.7581 -119.9989 -0.4144 -0.7400 -5.2570

JOB |

Energies

Energy Value Units
SCF Done: -1082.29431053 Eh
Zero-point correction 0.240369 Eh
Thermal correction to Energy 0.258296 Eh
Thermal correction to Enthalpy 0.259240 Eh
Thermal correction to Gibbs Free Energy 0.191815 Eh
Sum of electronic and zero-point Energies -1082.053941 Eh
Sum of electronic and thermal Energies -1082.036015 Eh
Sum of electronic and thermal Enthalpies -1082.035071 Eh
Sum of electronic and thermal Free Energies -1082.102496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8964 0.0501 -0.1079 7.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3355 -125.7733 -119.9786 -0.4169 0.7160 5.2454

Report data Creative Commons License
This HTML file Creative Commons License