GENERAL INFO

Title: 000134617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72385
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: -430.019171872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3283 -0.0004 -0.0007 0.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3882 -32.3065 -32.3063 0.0000 0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -430.019182223 Eh
Zero-point correction 0.020436 Eh
Thermal correction to Energy 0.025818 Eh
Thermal correction to Enthalpy 0.026762 Eh
Thermal correction to Gibbs Free Energy -0.008714 Eh
Sum of electronic and zero-point Energies -429.998746 Eh
Sum of electronic and thermal Energies -429.993365 Eh
Sum of electronic and thermal Enthalpies -429.992420 Eh
Sum of electronic and thermal Free Energies -430.027897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 0.0003 0.0008 0.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4776 -32.3067 -32.3062 -0.0004 0.0001 0.0001

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