GENERAL INFO

Title: 000158765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 2 N 1 O 2 P 1
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: -1702.74719809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5135 -0.4144 -4.9013 6.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5631 -93.2004 -102.4380 1.9919 10.2774 4.0624

JOB |

Energies

Energy Value Units
SCF Done: -1702.74718721 Eh
Zero-point correction 0.201805 Eh
Thermal correction to Energy 0.218639 Eh
Thermal correction to Enthalpy 0.219583 Eh
Thermal correction to Gibbs Free Energy 0.154265 Eh
Sum of electronic and zero-point Energies -1702.545382 Eh
Sum of electronic and thermal Energies -1702.528549 Eh
Sum of electronic and thermal Enthalpies -1702.527604 Eh
Sum of electronic and thermal Free Energies -1702.592923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4092 0.9982 -4.9123 6.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5841 -95.6814 -100.7719 -0.5821 7.4995 7.0903

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