GENERAL INFO

Title: 000009059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 2 N 3 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: -1816.50612140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3629 2.9505 -1.7230 4.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8246 -139.1405 -141.5168 -2.2533 3.3460 1.1742

JOB |

Energies

Energy Value Units
SCF Done: -1816.50611394 Eh
Zero-point correction 0.324400 Eh
Thermal correction to Energy 0.347033 Eh
Thermal correction to Enthalpy 0.347977 Eh
Thermal correction to Gibbs Free Energy 0.269091 Eh
Sum of electronic and zero-point Energies -1816.181714 Eh
Sum of electronic and thermal Energies -1816.159081 Eh
Sum of electronic and thermal Enthalpies -1816.158137 Eh
Sum of electronic and thermal Free Energies -1816.237023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4098 -3.0109 1.5138 4.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9013 -137.7796 -141.5458 4.5328 -4.0747 0.9809

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