GENERAL INFO

Title: 000260267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159650
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: -1495.64899281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6884 1.1717 1.7004 2.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6516 -166.2269 -148.1279 18.4959 12.3795 2.3809

JOB |

Energies

Energy Value Units
SCF Done: -1495.64893594 Eh
Zero-point correction 0.411790 Eh
Thermal correction to Energy 0.436072 Eh
Thermal correction to Enthalpy 0.437017 Eh
Thermal correction to Gibbs Free Energy 0.353881 Eh
Sum of electronic and zero-point Energies -1495.237146 Eh
Sum of electronic and thermal Energies -1495.212863 Eh
Sum of electronic and thermal Enthalpies -1495.211919 Eh
Sum of electronic and thermal Free Energies -1495.295055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6141 -1.2943 1.6826 2.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7543 -165.2468 -149.4935 18.9696 -11.2654 -3.1695

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