GENERAL INFO

Title: 000249034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl2NO2P
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: -1780.04448288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0990 4.6680 2.6217 5.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1211 -117.9490 -117.3283 2.9382 9.3622 -12.3336

JOB |

Energies

Energy Value Units
SCF Done: -1780.04440636 Eh
Zero-point correction 0.235124 Eh
Thermal correction to Energy 0.253011 Eh
Thermal correction to Enthalpy 0.253956 Eh
Thermal correction to Gibbs Free Energy 0.186560 Eh
Sum of electronic and zero-point Energies -1779.809282 Eh
Sum of electronic and thermal Energies -1779.791395 Eh
Sum of electronic and thermal Enthalpies -1779.790451 Eh
Sum of electronic and thermal Free Energies -1779.857846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 -5.3497 -1.0989 5.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5419 -122.6307 -107.5823 -10.2266 -9.1825 -7.4889

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