GENERAL INFO

Title: 000260268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159658
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: -1495.64951773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8652 2.0554 -1.6607 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2342 -160.4002 -150.4408 -8.8105 -7.9016 -4.3375

JOB |

Energies

Energy Value Units
SCF Done: -1495.64942043 Eh
Zero-point correction 0.411604 Eh
Thermal correction to Energy 0.435185 Eh
Thermal correction to Enthalpy 0.436129 Eh
Thermal correction to Gibbs Free Energy 0.354203 Eh
Sum of electronic and zero-point Energies -1495.237817 Eh
Sum of electronic and thermal Energies -1495.214236 Eh
Sum of electronic and thermal Enthalpies -1495.213292 Eh
Sum of electronic and thermal Free Energies -1495.295218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0900 -1.8519 -1.4881 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2052 -161.5208 -148.7985 -10.8819 4.4109 3.9491

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