GENERAL INFO

Title: 000077470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 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: -1474.59101839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5662 0.4819 -0.6892 5.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1509 -141.5713 -159.4288 10.9123 4.9925 0.1773

JOB |

Energies

Energy Value Units
SCF Done: -1474.59101337 Eh
Zero-point correction 0.396311 Eh
Thermal correction to Energy 0.421445 Eh
Thermal correction to Enthalpy 0.422389 Eh
Thermal correction to Gibbs Free Energy 0.341316 Eh
Sum of electronic and zero-point Energies -1474.194702 Eh
Sum of electronic and thermal Energies -1474.169568 Eh
Sum of electronic and thermal Enthalpies -1474.168624 Eh
Sum of electronic and thermal Free Energies -1474.249697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5953 -0.4342 0.4380 5.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4731 -141.7422 -158.9129 -10.9336 -4.4948 0.3158

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