GENERAL INFO

Title: 000129635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 1 N 1 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: -1405.70257817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1291 1.0296 -0.3559 1.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0986 -146.0921 -151.5972 2.6502 3.2349 3.9385

JOB |

Energies

Energy Value Units
SCF Done: -1405.70256251 Eh
Zero-point correction 0.436330 Eh
Thermal correction to Energy 0.461429 Eh
Thermal correction to Enthalpy 0.462373 Eh
Thermal correction to Gibbs Free Energy 0.380914 Eh
Sum of electronic and zero-point Energies -1405.266233 Eh
Sum of electronic and thermal Energies -1405.241134 Eh
Sum of electronic and thermal Enthalpies -1405.240189 Eh
Sum of electronic and thermal Free Energies -1405.321649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2128 1.0143 -0.3605 1.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9048 -145.5014 -152.0990 1.8793 3.5907 3.8294

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