GENERAL INFO

Title: 000158767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1776.49980648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3896 -0.4311 -2.9646 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1005 -99.2571 -104.1864 -15.6621 -12.0552 -1.1183

JOB |

Energies

Energy Value Units
SCF Done: -1776.49979573 Eh
Zero-point correction 0.170043 Eh
Thermal correction to Energy 0.186253 Eh
Thermal correction to Enthalpy 0.187197 Eh
Thermal correction to Gibbs Free Energy 0.123187 Eh
Sum of electronic and zero-point Energies -1776.329753 Eh
Sum of electronic and thermal Energies -1776.313543 Eh
Sum of electronic and thermal Enthalpies -1776.312599 Eh
Sum of electronic and thermal Free Energies -1776.376609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4216 -1.0420 2.7925 3.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0418 -98.6701 -104.0237 6.7290 18.9634 2.1971

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