GENERAL INFO

Title: 000154982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 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: -1627.08710285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0735 3.3035 0.8032 6.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7738 -149.7006 -171.3946 3.5555 30.3280 7.5043

JOB |

Energies

Energy Value Units
SCF Done: -1627.08713818 Eh
Zero-point correction 0.437732 Eh
Thermal correction to Energy 0.466056 Eh
Thermal correction to Enthalpy 0.467000 Eh
Thermal correction to Gibbs Free Energy 0.374727 Eh
Sum of electronic and zero-point Energies -1626.649407 Eh
Sum of electronic and thermal Energies -1626.621082 Eh
Sum of electronic and thermal Enthalpies -1626.620138 Eh
Sum of electronic and thermal Free Energies -1626.712411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4819 2.4870 1.0314 6.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6640 -151.3478 -169.7045 11.0211 30.2551 3.7999

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