GENERAL INFO

Title: 000201662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 4 O 1
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: -1644.08814914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1513 7.2537 1.8491 7.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3398 -191.7768 -177.8085 12.4518 -10.9325 -0.3652

JOB |

Energies

Energy Value Units
SCF Done: -1644.08805827 Eh
Zero-point correction 0.435752 Eh
Thermal correction to Energy 0.462467 Eh
Thermal correction to Enthalpy 0.463411 Eh
Thermal correction to Gibbs Free Energy 0.374721 Eh
Sum of electronic and zero-point Energies -1643.652306 Eh
Sum of electronic and thermal Energies -1643.625592 Eh
Sum of electronic and thermal Enthalpies -1643.624648 Eh
Sum of electronic and thermal Free Energies -1643.713337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3580 -7.4695 0.3652 7.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9074 -191.4291 -177.9451 13.8153 12.5883 -3.4189

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