GENERAL INFO

Title: 000032133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1572.97676110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5455 -1.3638 -2.9738 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5698 -178.7310 -162.3942 -11.4884 -13.8607 -4.3424

JOB |

Energies

Energy Value Units
SCF Done: -1572.97692604 Eh
Zero-point correction 0.445594 Eh
Thermal correction to Energy 0.471899 Eh
Thermal correction to Enthalpy 0.472843 Eh
Thermal correction to Gibbs Free Energy 0.384475 Eh
Sum of electronic and zero-point Energies -1572.531332 Eh
Sum of electronic and thermal Energies -1572.505027 Eh
Sum of electronic and thermal Enthalpies -1572.504083 Eh
Sum of electronic and thermal Free Energies -1572.592451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4572 -1.4600 3.0028 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0658 -176.7049 -163.3580 10.6018 -15.2422 4.6007

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