GENERAL INFO

Title: 000037666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -964.486447229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0984 -1.1659 0.5253 1.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4920 -146.2699 -145.6893 1.4703 5.2008 2.1025

JOB |

Energies

Energy Value Units
SCF Done: -964.486490694 Eh
Zero-point correction 0.467110 Eh
Thermal correction to Energy 0.491553 Eh
Thermal correction to Enthalpy 0.492497 Eh
Thermal correction to Gibbs Free Energy 0.408959 Eh
Sum of electronic and zero-point Energies -964.019381 Eh
Sum of electronic and thermal Energies -963.994937 Eh
Sum of electronic and thermal Enthalpies -963.993993 Eh
Sum of electronic and thermal Free Energies -964.077532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1785 -1.1097 0.4708 1.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8092 -146.5499 -145.5108 0.0724 5.5214 1.7244

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