GENERAL INFO

Title: 000067808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -905.146403198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3400 -0.3098 -0.1903 0.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0385 -69.6707 -67.2247 -2.1697 -0.8745 -1.2321

JOB |

Energies

Energy Value Units
SCF Done: -905.146419090 Eh
Zero-point correction 0.042370 Eh
Thermal correction to Energy 0.053845 Eh
Thermal correction to Enthalpy 0.054790 Eh
Thermal correction to Gibbs Free Energy 0.003946 Eh
Sum of electronic and zero-point Energies -905.104049 Eh
Sum of electronic and thermal Energies -905.092574 Eh
Sum of electronic and thermal Enthalpies -905.091629 Eh
Sum of electronic and thermal Free Energies -905.142473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 -0.3453 0.1499 0.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8662 -70.1680 -66.9927 2.1873 -0.6143 0.9823

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