GENERAL INFO

Title: 000120969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1495.62110256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6378 0.0216 0.4298 4.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4490 -154.1386 -148.7745 7.1596 3.3451 -0.5450

JOB |

Energies

Energy Value Units
SCF Done: -1495.62095282 Eh
Zero-point correction 0.410633 Eh
Thermal correction to Energy 0.435587 Eh
Thermal correction to Enthalpy 0.436532 Eh
Thermal correction to Gibbs Free Energy 0.351178 Eh
Sum of electronic and zero-point Energies -1495.210320 Eh
Sum of electronic and thermal Energies -1495.185365 Eh
Sum of electronic and thermal Enthalpies -1495.184421 Eh
Sum of electronic and thermal Free Energies -1495.269774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6397 -0.2418 0.3355 4.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1949 -153.5020 -149.5005 7.9135 0.7215 -1.9592

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