GENERAL INFO

Title: 000027442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -963.296371664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0352 1.6706 0.5786 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3751 -135.2530 -142.5289 6.1907 3.9767 5.3703

JOB |

Energies

Energy Value Units
SCF Done: -963.296344077 Eh
Zero-point correction 0.451661 Eh
Thermal correction to Energy 0.471820 Eh
Thermal correction to Enthalpy 0.472764 Eh
Thermal correction to Gibbs Free Energy 0.403612 Eh
Sum of electronic and zero-point Energies -962.844683 Eh
Sum of electronic and thermal Energies -962.824524 Eh
Sum of electronic and thermal Enthalpies -962.823580 Eh
Sum of electronic and thermal Free Energies -962.892732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9574 1.7121 0.5900 2.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0062 -135.9604 -142.5780 6.9793 4.3400 5.1228

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