GENERAL INFO

Title: 000032589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1612.22372697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9030 0.0070 2.7484 12.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8000 -169.8398 -172.8095 -5.3977 0.8345 -6.0849

JOB |

Energies

Energy Value Units
SCF Done: -1612.22356829 Eh
Zero-point correction 0.472152 Eh
Thermal correction to Energy 0.499268 Eh
Thermal correction to Enthalpy 0.500212 Eh
Thermal correction to Gibbs Free Energy 0.411932 Eh
Sum of electronic and zero-point Energies -1611.751417 Eh
Sum of electronic and thermal Energies -1611.724301 Eh
Sum of electronic and thermal Enthalpies -1611.723356 Eh
Sum of electronic and thermal Free Energies -1611.811636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9508 -1.9558 1.6017 12.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3756 -165.1721 -177.5420 -3.5731 -2.8995 0.8697

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