GENERAL INFO

Title: 000120978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 2 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: -1571.75836296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9817 -0.5160 2.0226 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1284 -159.4729 -163.9072 3.0379 13.3903 5.5997

JOB |

Energies

Energy Value Units
SCF Done: -1571.75837455 Eh
Zero-point correction 0.423162 Eh
Thermal correction to Energy 0.447813 Eh
Thermal correction to Enthalpy 0.448758 Eh
Thermal correction to Gibbs Free Energy 0.366573 Eh
Sum of electronic and zero-point Energies -1571.335213 Eh
Sum of electronic and thermal Energies -1571.310561 Eh
Sum of electronic and thermal Enthalpies -1571.309617 Eh
Sum of electronic and thermal Free Energies -1571.391802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0563 -0.3606 2.0189 2.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3466 -158.5592 -163.5176 3.4879 10.3242 5.4792

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