GENERAL INFO

Title: 000260270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O2
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: -1495.64379705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6121 1.8764 -1.8191 2.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9103 -158.1862 -150.6447 -11.8930 8.7102 2.9965

JOB |

Energies

Energy Value Units
SCF Done: -1495.64378205 Eh
Zero-point correction 0.411290 Eh
Thermal correction to Energy 0.435771 Eh
Thermal correction to Enthalpy 0.436715 Eh
Thermal correction to Gibbs Free Energy 0.352028 Eh
Sum of electronic and zero-point Energies -1495.232492 Eh
Sum of electronic and thermal Energies -1495.208011 Eh
Sum of electronic and thermal Enthalpies -1495.207067 Eh
Sum of electronic and thermal Free Energies -1495.291754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 1.8901 -1.7856 2.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7428 -158.2560 -149.3267 -11.4434 7.0446 2.0771

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