GENERAL INFO

Title: 000200699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1499.00686036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8365 -0.8121 0.0470 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7417 -154.0887 -168.5011 -0.6737 0.9137 -1.0142

JOB |

Energies

Energy Value Units
SCF Done: -1499.00680412 Eh
Zero-point correction 0.462776 Eh
Thermal correction to Energy 0.488906 Eh
Thermal correction to Enthalpy 0.489850 Eh
Thermal correction to Gibbs Free Energy 0.402338 Eh
Sum of electronic and zero-point Energies -1498.544028 Eh
Sum of electronic and thermal Energies -1498.517898 Eh
Sum of electronic and thermal Enthalpies -1498.516954 Eh
Sum of electronic and thermal Free Energies -1498.604466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8525 -0.7540 0.0457 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1125 -154.0834 -168.5476 -2.1733 0.3979 -0.2504

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