GENERAL INFO

Title: 000029481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -909.586087702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5018 -1.9020 -1.7518 4.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8476 -122.0262 -125.5362 0.7606 -1.1957 1.0540

JOB |

Energies

Energy Value Units
SCF Done: -909.586205097 Eh
Zero-point correction 0.468635 Eh
Thermal correction to Energy 0.490103 Eh
Thermal correction to Enthalpy 0.491047 Eh
Thermal correction to Gibbs Free Energy 0.418328 Eh
Sum of electronic and zero-point Energies -909.117570 Eh
Sum of electronic and thermal Energies -909.096103 Eh
Sum of electronic and thermal Enthalpies -909.095158 Eh
Sum of electronic and thermal Free Energies -909.167877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4798 1.9556 1.4369 4.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7973 -122.0400 -125.7676 0.2788 1.4817 0.3845

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