GENERAL INFO

Title: 000277422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CCl5OP
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: -2754.21573515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0280 -0.0003 1.2278 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5997 -87.6584 -91.6892 0.0006 -2.3730 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2754.21575532 Eh
Zero-point correction 0.014664 Eh
Thermal correction to Energy 0.025292 Eh
Thermal correction to Enthalpy 0.026236 Eh
Thermal correction to Gibbs Free Energy -0.023792 Eh
Sum of electronic and zero-point Energies -2754.201092 Eh
Sum of electronic and thermal Energies -2754.190463 Eh
Sum of electronic and thermal Enthalpies -2754.189519 Eh
Sum of electronic and thermal Free Energies -2754.239548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7601 0.0000 1.5880 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7861 -87.6584 -92.9690 0.0000 2.0763 0.0000

Report data Creative Commons License
This HTML file Creative Commons License