GENERAL INFO

Title: 000045559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 1 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: -1517.63307715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3318 -1.2475 -0.5112 3.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3478 -156.4088 -151.8768 12.8472 0.7396 -5.8910

JOB |

Energies

Energy Value Units
SCF Done: -1517.63303352 Eh
Zero-point correction 0.426080 Eh
Thermal correction to Energy 0.452316 Eh
Thermal correction to Enthalpy 0.453260 Eh
Thermal correction to Gibbs Free Energy 0.365934 Eh
Sum of electronic and zero-point Energies -1517.206953 Eh
Sum of electronic and thermal Energies -1517.180718 Eh
Sum of electronic and thermal Enthalpies -1517.179774 Eh
Sum of electronic and thermal Free Energies -1517.267099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4179 1.0323 0.4106 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2100 -154.7116 -151.7628 -10.6470 0.0695 -5.4251

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