GENERAL INFO

Title: 000032143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 Cl 1 N 2 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: -1689.31787175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4535 -0.6615 -1.3059 3.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1851 -207.5182 -178.2326 -7.5625 1.8868 -5.7628

JOB |

Energies

Energy Value Units
SCF Done: -1689.31767024 Eh
Zero-point correction 0.492888 Eh
Thermal correction to Energy 0.521736 Eh
Thermal correction to Enthalpy 0.522680 Eh
Thermal correction to Gibbs Free Energy 0.424789 Eh
Sum of electronic and zero-point Energies -1688.824783 Eh
Sum of electronic and thermal Energies -1688.795934 Eh
Sum of electronic and thermal Enthalpies -1688.794990 Eh
Sum of electronic and thermal Free Energies -1688.892881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3952 0.9542 1.2764 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8756 -205.3842 -178.8293 8.5398 -0.1445 -7.7559

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