GENERAL INFO

Title: 000141754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 F 24
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: -3155.19953663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0007 0.0001 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3420 -262.3402 -257.7075 -0.0012 -0.0226 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -3155.19951154 Eh
Zero-point correction 0.178908 Eh
Thermal correction to Energy 0.217933 Eh
Thermal correction to Enthalpy 0.218877 Eh
Thermal correction to Gibbs Free Energy 0.106571 Eh
Sum of electronic and zero-point Energies -3155.020603 Eh
Sum of electronic and thermal Energies -3154.981579 Eh
Sum of electronic and thermal Enthalpies -3154.980634 Eh
Sum of electronic and thermal Free Energies -3155.092940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0010 0.0001 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3411 -262.3407 -257.7078 0.0016 0.0018 0.0013

Report data Creative Commons License
This HTML file Creative Commons License