GENERAL INFO

Title: 000180046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 3 N 3 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: -961.870563817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2844 4.1113 -0.3094 10.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2499 -101.1094 -107.4505 9.4836 1.9753 1.1940

JOB |

Energies

Energy Value Units
SCF Done: -961.870558913 Eh
Zero-point correction 0.177944 Eh
Thermal correction to Energy 0.193248 Eh
Thermal correction to Enthalpy 0.194192 Eh
Thermal correction to Gibbs Free Energy 0.132699 Eh
Sum of electronic and zero-point Energies -961.692615 Eh
Sum of electronic and thermal Energies -961.677311 Eh
Sum of electronic and thermal Enthalpies -961.676367 Eh
Sum of electronic and thermal Free Energies -961.737859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3761 3.9052 -0.1875 10.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9018 -100.0933 -107.6052 9.3042 0.1226 0.5484

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