GENERAL INFO

Title: 000090261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 3 N 1 O 1
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: -813.276408897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0949 1.2767 -0.0015 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3912 -66.8495 -88.7842 -10.0257 -0.0111 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -813.276410973 Eh
Zero-point correction 0.141113 Eh
Thermal correction to Energy 0.153005 Eh
Thermal correction to Enthalpy 0.153949 Eh
Thermal correction to Gibbs Free Energy 0.101850 Eh
Sum of electronic and zero-point Energies -813.135298 Eh
Sum of electronic and thermal Energies -813.123406 Eh
Sum of electronic and thermal Enthalpies -813.122462 Eh
Sum of electronic and thermal Free Energies -813.174561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1349 -1.2085 -0.0030 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5606 -66.3571 -88.7844 -8.9592 -0.0022 0.0017

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