GENERAL INFO

Title: 000032124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 2
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: -1384.62583601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3192 -1.2964 0.3481 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2785 -151.3785 -143.9467 8.2491 -9.4784 2.0116

JOB |

Energies

Energy Value Units
SCF Done: -1384.62586657 Eh
Zero-point correction 0.433159 Eh
Thermal correction to Energy 0.456248 Eh
Thermal correction to Enthalpy 0.457192 Eh
Thermal correction to Gibbs Free Energy 0.376491 Eh
Sum of electronic and zero-point Energies -1384.192708 Eh
Sum of electronic and thermal Energies -1384.169619 Eh
Sum of electronic and thermal Enthalpies -1384.168675 Eh
Sum of electronic and thermal Free Energies -1384.249376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3775 1.1836 0.3562 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7105 -150.1328 -143.7719 6.8229 9.4220 -1.6301

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