GENERAL INFO

Title: 000030031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 2 N 2 O 2
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: -1685.09234684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0257 2.4811 -0.6616 3.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4030 -128.8034 -128.9151 0.0088 -4.6574 -0.7862

JOB |

Energies

Energy Value Units
SCF Done: -1685.09231623 Eh
Zero-point correction 0.293084 Eh
Thermal correction to Energy 0.313969 Eh
Thermal correction to Enthalpy 0.314914 Eh
Thermal correction to Gibbs Free Energy 0.239142 Eh
Sum of electronic and zero-point Energies -1684.799232 Eh
Sum of electronic and thermal Energies -1684.778347 Eh
Sum of electronic and thermal Enthalpies -1684.777403 Eh
Sum of electronic and thermal Free Energies -1684.853174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0776 -2.4583 0.4844 3.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3420 -127.7943 -129.2438 1.0268 4.1428 0.8869

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