GENERAL INFO

Title: 000215679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClN2
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: -1422.66378573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6613 1.8530 1.5575 3.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2876 -158.1432 -147.0773 9.4964 0.9619 -2.9800

JOB |

Energies

Energy Value Units
SCF Done: -1422.66370844 Eh
Zero-point correction 0.440109 Eh
Thermal correction to Energy 0.462316 Eh
Thermal correction to Enthalpy 0.463260 Eh
Thermal correction to Gibbs Free Energy 0.387163 Eh
Sum of electronic and zero-point Energies -1422.223600 Eh
Sum of electronic and thermal Energies -1422.201393 Eh
Sum of electronic and thermal Enthalpies -1422.200448 Eh
Sum of electronic and thermal Free Energies -1422.276546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8977 1.7088 1.2773 3.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4462 -155.9635 -146.5321 7.5758 -0.4846 -1.1947

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