GENERAL INFO

Title: 000015991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 1 N 1 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: -1555.75160380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4361 -1.7467 -1.5012 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8278 -154.7381 -170.0465 -2.4410 -1.5002 1.0114

JOB |

Energies

Energy Value Units
SCF Done: -1555.75158365 Eh
Zero-point correction 0.436831 Eh
Thermal correction to Energy 0.461360 Eh
Thermal correction to Enthalpy 0.462304 Eh
Thermal correction to Gibbs Free Energy 0.379700 Eh
Sum of electronic and zero-point Energies -1555.314753 Eh
Sum of electronic and thermal Energies -1555.290224 Eh
Sum of electronic and thermal Enthalpies -1555.289279 Eh
Sum of electronic and thermal Free Energies -1555.371883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6735 1.3079 -1.6900 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0171 -154.0809 -168.8315 -3.5954 1.8789 -3.8768

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