GENERAL INFO

Title: 000145434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 3 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: -429.993070294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 0.0000 -0.0005 0.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4236 -32.4527 -32.4519 0.0014 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -429.993068125 Eh
Zero-point correction 0.020116 Eh
Thermal correction to Energy 0.025463 Eh
Thermal correction to Enthalpy 0.026407 Eh
Thermal correction to Gibbs Free Energy -0.008884 Eh
Sum of electronic and zero-point Energies -429.972952 Eh
Sum of electronic and thermal Energies -429.967605 Eh
Sum of electronic and thermal Enthalpies -429.966661 Eh
Sum of electronic and thermal Free Energies -430.001952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 0.0000 0.0005 0.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4693 -32.4526 -32.4519 -0.0002 -0.0006 -0.0001

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