GENERAL INFO

Title: 000129634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 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: -1549.78361750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6564 5.5056 -4.3157 7.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7791 -158.0329 -157.8424 16.0344 -9.2647 -4.7028

JOB |

Energies

Energy Value Units
SCF Done: -1549.78360014 Eh
Zero-point correction 0.406962 Eh
Thermal correction to Energy 0.431955 Eh
Thermal correction to Enthalpy 0.432899 Eh
Thermal correction to Gibbs Free Energy 0.348864 Eh
Sum of electronic and zero-point Energies -1549.376638 Eh
Sum of electronic and thermal Energies -1549.351645 Eh
Sum of electronic and thermal Enthalpies -1549.350701 Eh
Sum of electronic and thermal Free Energies -1549.434736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4824 6.9834 -1.1914 7.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2459 -149.5396 -163.0384 -17.5716 4.2090 -0.0161

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