GENERAL INFO

Title: 000012664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 3 N 3
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: -577.461672288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4087 -56.4094 -45.1201 -0.0001 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -577.461660741 Eh
Zero-point correction 0.038135 Eh
Thermal correction to Energy 0.044645 Eh
Thermal correction to Enthalpy 0.045589 Eh
Thermal correction to Gibbs Free Energy 0.006650 Eh
Sum of electronic and zero-point Energies -577.423526 Eh
Sum of electronic and thermal Energies -577.417016 Eh
Sum of electronic and thermal Enthalpies -577.416072 Eh
Sum of electronic and thermal Free Energies -577.455011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4093 -56.4088 -45.1202 -0.0002 -0.0009 -0.0006

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