GENERAL INFO

Title: 000135555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68859
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: -964.527811034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8668 -0.7855 0.5644 1.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2237 -139.5298 -150.9131 -5.5948 -1.1389 -3.7258

JOB |

Energies

Energy Value Units
SCF Done: -964.527838400 Eh
Zero-point correction 0.467339 Eh
Thermal correction to Energy 0.492314 Eh
Thermal correction to Enthalpy 0.493258 Eh
Thermal correction to Gibbs Free Energy 0.410696 Eh
Sum of electronic and zero-point Energies -964.060499 Eh
Sum of electronic and thermal Energies -964.035525 Eh
Sum of electronic and thermal Enthalpies -964.034580 Eh
Sum of electronic and thermal Free Energies -964.117143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8842 -0.8093 -0.5023 1.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4009 -139.1790 -151.6388 5.0461 -0.8533 2.6637

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