GENERAL INFO

Title: 000141680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 1 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: -268.471363343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9794 0.0010 0.0007 2.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1130 -26.1551 -26.1551 0.0018 0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -268.471369635 Eh
Zero-point correction 0.018876 Eh
Thermal correction to Energy 0.023665 Eh
Thermal correction to Enthalpy 0.024609 Eh
Thermal correction to Gibbs Free Energy -0.002672 Eh
Sum of electronic and zero-point Energies -268.452493 Eh
Sum of electronic and thermal Energies -268.447705 Eh
Sum of electronic and thermal Enthalpies -268.446761 Eh
Sum of electronic and thermal Free Energies -268.474042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 -1.2594 -2.5474 2.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9561 -27.7410 -32.6378 -1.1271 -2.2788 -3.2064

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