GENERAL INFO

Title: 000280857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22ClOP
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: -1269.99934225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8882 -4.5931 1.4575 4.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4989 -100.0713 -104.7825 -16.6780 4.7655 0.3305

JOB |

Energies

Energy Value Units
SCF Done: -1269.99927281 Eh
Zero-point correction 0.303106 Eh
Thermal correction to Energy 0.321095 Eh
Thermal correction to Enthalpy 0.322039 Eh
Thermal correction to Gibbs Free Energy 0.253870 Eh
Sum of electronic and zero-point Energies -1269.696167 Eh
Sum of electronic and thermal Energies -1269.678178 Eh
Sum of electronic and thermal Enthalpies -1269.677234 Eh
Sum of electronic and thermal Free Energies -1269.745403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 -2.8606 -3.8685 4.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9603 -99.9988 -103.9282 9.5399 11.6656 2.8431

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