GENERAL INFO

Title: 000037660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25366
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: -964.490246420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 0.7758 -0.3931 2.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4295 -140.8517 -141.9245 -3.5484 3.6914 -2.5237

JOB |

Energies

Energy Value Units
SCF Done: -964.490268776 Eh
Zero-point correction 0.467348 Eh
Thermal correction to Energy 0.491502 Eh
Thermal correction to Enthalpy 0.492447 Eh
Thermal correction to Gibbs Free Energy 0.410858 Eh
Sum of electronic and zero-point Energies -964.022920 Eh
Sum of electronic and thermal Energies -963.998766 Eh
Sum of electronic and thermal Enthalpies -963.997822 Eh
Sum of electronic and thermal Free Energies -964.079410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0619 0.5625 0.3698 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0381 -140.0122 -141.9515 3.3910 3.4212 2.9145

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