GENERAL INFO

Title: 000206142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124292
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: -1495.67356008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8419 2.6715 -1.5470 3.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8667 -163.3718 -153.6657 -7.5906 -4.4083 -2.5800

JOB |

Energies

Energy Value Units
SCF Done: -1495.67346321 Eh
Zero-point correction 0.410154 Eh
Thermal correction to Energy 0.435827 Eh
Thermal correction to Enthalpy 0.436771 Eh
Thermal correction to Gibbs Free Energy 0.349302 Eh
Sum of electronic and zero-point Energies -1495.263310 Eh
Sum of electronic and thermal Energies -1495.237636 Eh
Sum of electronic and thermal Enthalpies -1495.236692 Eh
Sum of electronic and thermal Free Energies -1495.324161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1463 2.6447 1.3894 3.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8928 -150.6996 -162.4174 1.6703 -9.8800 -3.1615

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