GENERAL INFO

Title: 000132864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.802448823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 -1.5367 -0.4217 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4784 -127.7653 -133.3458 6.0948 -0.7250 -1.6894

JOB |

Energies

Energy Value Units
SCF Done: -884.802468206 Eh
Zero-point correction 0.392504 Eh
Thermal correction to Energy 0.411783 Eh
Thermal correction to Enthalpy 0.412727 Eh
Thermal correction to Gibbs Free Energy 0.345084 Eh
Sum of electronic and zero-point Energies -884.409965 Eh
Sum of electronic and thermal Energies -884.390685 Eh
Sum of electronic and thermal Enthalpies -884.389741 Eh
Sum of electronic and thermal Free Energies -884.457384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1869 -1.4035 0.4596 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5700 -129.0538 -133.4211 -4.5547 -0.7026 1.4887

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