GENERAL INFO

Title: 000144152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -506.072604978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1314 0.0006 -0.0007 0.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3448 -43.3103 -43.3096 -0.0001 -0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -506.072604326 Eh
Zero-point correction 0.030295 Eh
Thermal correction to Energy 0.037655 Eh
Thermal correction to Enthalpy 0.038599 Eh
Thermal correction to Gibbs Free Energy -0.002319 Eh
Sum of electronic and zero-point Energies -506.042309 Eh
Sum of electronic and thermal Energies -506.034949 Eh
Sum of electronic and thermal Enthalpies -506.034005 Eh
Sum of electronic and thermal Free Energies -506.074923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 0.0006 0.0007 0.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4098 -43.3103 -43.3096 0.0006 -0.0011 -0.0001

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