GENERAL INFO

Title: 000009437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1079.89598919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3097 6.7536 -0.0024 8.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3292 -118.8701 -122.4314 -4.1704 0.0147 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1079.89599645 Eh
Zero-point correction 0.195881 Eh
Thermal correction to Energy 0.212627 Eh
Thermal correction to Enthalpy 0.213571 Eh
Thermal correction to Gibbs Free Energy 0.149239 Eh
Sum of electronic and zero-point Energies -1079.700116 Eh
Sum of electronic and thermal Energies -1079.683369 Eh
Sum of electronic and thermal Enthalpies -1079.682425 Eh
Sum of electronic and thermal Free Energies -1079.746758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2534 -6.7892 -0.0010 8.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0370 -118.9138 -122.4316 -2.3416 -0.0131 0.0005

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