GENERAL INFO

Title: 000009571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5962
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: -1685.08739752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9130 -1.6715 -0.6549 4.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0268 -132.2129 -134.8360 6.2336 7.2835 14.1432

JOB |

Energies

Energy Value Units
SCF Done: -1685.08740467 Eh
Zero-point correction 0.293907 Eh
Thermal correction to Energy 0.314930 Eh
Thermal correction to Enthalpy 0.315875 Eh
Thermal correction to Gibbs Free Energy 0.239396 Eh
Sum of electronic and zero-point Energies -1684.793498 Eh
Sum of electronic and thermal Energies -1684.772474 Eh
Sum of electronic and thermal Enthalpies -1684.771530 Eh
Sum of electronic and thermal Free Energies -1684.848009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0807 -0.8507 1.0773 4.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3217 -147.0790 -117.2072 1.1348 7.8525 -3.8297

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