GENERAL INFO

Title: 000129195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1762.36352557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6940 -0.3902 -1.9292 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0192 -152.7092 -137.8617 -2.1494 3.1772 3.8369

JOB |

Energies

Energy Value Units
SCF Done: -1762.36343547 Eh
Zero-point correction 0.329903 Eh
Thermal correction to Energy 0.351609 Eh
Thermal correction to Enthalpy 0.352553 Eh
Thermal correction to Gibbs Free Energy 0.274397 Eh
Sum of electronic and zero-point Energies -1762.033532 Eh
Sum of electronic and thermal Energies -1762.011827 Eh
Sum of electronic and thermal Enthalpies -1762.010883 Eh
Sum of electronic and thermal Free Energies -1762.089038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7381 -0.1647 -1.9003 3.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4097 -153.2693 -137.2255 -2.1111 3.8391 2.4972

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