GENERAL INFO

Title: 000200813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120012
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: -1082.29020592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1801 -1.9319 1.1734 4.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6816 -109.7818 -123.5645 -6.3760 9.1627 0.1788

JOB |

Energies

Energy Value Units
SCF Done: -1082.29022468 Eh
Zero-point correction 0.239377 Eh
Thermal correction to Energy 0.257164 Eh
Thermal correction to Enthalpy 0.258108 Eh
Thermal correction to Gibbs Free Energy 0.192414 Eh
Sum of electronic and zero-point Energies -1082.050847 Eh
Sum of electronic and thermal Energies -1082.033061 Eh
Sum of electronic and thermal Enthalpies -1082.032117 Eh
Sum of electronic and thermal Free Energies -1082.097811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2919 -1.6582 -1.1903 4.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8482 -108.8713 -123.8639 6.0814 8.9026 -0.0004

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