GENERAL INFO

Title: 000139407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 7 N 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: -1095.43955439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 0.4959 0.0001 1.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6830 -106.0623 -86.9073 1.2425 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1095.43957037 Eh
Zero-point correction 0.074401 Eh
Thermal correction to Energy 0.087974 Eh
Thermal correction to Enthalpy 0.088918 Eh
Thermal correction to Gibbs Free Energy 0.034009 Eh
Sum of electronic and zero-point Energies -1095.365169 Eh
Sum of electronic and thermal Energies -1095.351596 Eh
Sum of electronic and thermal Enthalpies -1095.350652 Eh
Sum of electronic and thermal Free Energies -1095.405562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3317 -0.5266 0.0001 1.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6958 -106.1385 -86.9078 1.3161 -0.0001 0.0002

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