GENERAL INFO

Title: 000155447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1498.03963996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 2.4713 -3.6002 4.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1230 -153.4708 -158.5123 18.5590 34.8951 -3.9861

JOB |

Energies

Energy Value Units
SCF Done: -1498.03953757 Eh
Zero-point correction 0.452900 Eh
Thermal correction to Energy 0.481121 Eh
Thermal correction to Enthalpy 0.482066 Eh
Thermal correction to Gibbs Free Energy 0.387029 Eh
Sum of electronic and zero-point Energies -1497.586638 Eh
Sum of electronic and thermal Energies -1497.558416 Eh
Sum of electronic and thermal Enthalpies -1497.557472 Eh
Sum of electronic and thermal Free Energies -1497.652509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6626 -1.6890 -4.0178 4.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8038 -158.0644 -151.2606 38.8358 2.1990 0.4012

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