GENERAL INFO

Title: 000260276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159642
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: -1495.64448134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 3.5674 0.2643 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2928 -160.7532 -150.4249 -3.0486 6.4636 -0.6746

JOB |

Energies

Energy Value Units
SCF Done: -1495.64439203 Eh
Zero-point correction 0.411757 Eh
Thermal correction to Energy 0.436008 Eh
Thermal correction to Enthalpy 0.436952 Eh
Thermal correction to Gibbs Free Energy 0.353722 Eh
Sum of electronic and zero-point Energies -1495.232635 Eh
Sum of electronic and thermal Energies -1495.208384 Eh
Sum of electronic and thermal Enthalpies -1495.207440 Eh
Sum of electronic and thermal Free Energies -1495.290670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0891 -3.4712 0.3289 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5701 -160.2273 -151.0233 -3.4353 -6.5308 -0.0920

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