GENERAL INFO

Title: 000010675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 4 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: -1641.96345795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8389 1.2488 0.9594 7.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3578 -163.3289 -176.7845 13.6561 -1.5462 -2.0165

JOB |

Energies

Energy Value Units
SCF Done: -1641.96344623 Eh
Zero-point correction 0.409643 Eh
Thermal correction to Energy 0.434235 Eh
Thermal correction to Enthalpy 0.435179 Eh
Thermal correction to Gibbs Free Energy 0.351800 Eh
Sum of electronic and zero-point Energies -1641.553803 Eh
Sum of electronic and thermal Energies -1641.529212 Eh
Sum of electronic and thermal Enthalpies -1641.528267 Eh
Sum of electronic and thermal Free Energies -1641.611647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8544 1.2653 0.7952 7.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9665 -163.0176 -176.6534 14.7510 -0.7306 -2.0898

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