GENERAL INFO

Title: 000294158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11F6NO
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: -1305.76524674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0496 -2.7045 0.7942 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7438 -131.4344 -120.1339 5.0996 -1.5208 -4.5764

JOB |

Energies

Energy Value Units
SCF Done: -1305.76531436 Eh
Zero-point correction 0.231163 Eh
Thermal correction to Energy 0.251609 Eh
Thermal correction to Enthalpy 0.252553 Eh
Thermal correction to Gibbs Free Energy 0.181052 Eh
Sum of electronic and zero-point Energies -1305.534151 Eh
Sum of electronic and thermal Energies -1305.513705 Eh
Sum of electronic and thermal Enthalpies -1305.512761 Eh
Sum of electronic and thermal Free Energies -1305.584262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0796 2.9118 0.7495 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8576 -125.4320 -120.2818 6.4286 0.1286 4.3987

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