GENERAL INFO

Title: 000113301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 O 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: -1492.21184783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5401 -7.7734 0.4594 8.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9070 -101.2309 -104.4866 1.9724 -2.7011 3.3987

JOB |

Energies

Energy Value Units
SCF Done: -1492.21182998 Eh
Zero-point correction 0.205094 Eh
Thermal correction to Energy 0.221197 Eh
Thermal correction to Enthalpy 0.222141 Eh
Thermal correction to Gibbs Free Energy 0.159852 Eh
Sum of electronic and zero-point Energies -1492.006736 Eh
Sum of electronic and thermal Energies -1491.990633 Eh
Sum of electronic and thermal Enthalpies -1491.989689 Eh
Sum of electronic and thermal Free Energies -1492.051978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5378 4.9176 0.4036 8.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8260 -104.1272 -104.1539 3.5598 0.6006 -4.2196

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