GENERAL INFO

Title: 000049542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33248
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: -884.832671509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5678 -0.8311 0.7300 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3909 -125.1715 -136.5572 -3.1660 6.6560 0.4831

JOB |

Energies

Energy Value Units
SCF Done: -884.832663498 Eh
Zero-point correction 0.393155 Eh
Thermal correction to Energy 0.412285 Eh
Thermal correction to Enthalpy 0.413230 Eh
Thermal correction to Gibbs Free Energy 0.344370 Eh
Sum of electronic and zero-point Energies -884.439508 Eh
Sum of electronic and thermal Energies -884.420378 Eh
Sum of electronic and thermal Enthalpies -884.419434 Eh
Sum of electronic and thermal Free Energies -884.488294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5833 -0.8008 -0.7089 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4990 -125.2563 -136.6804 2.8996 6.3528 -0.5717

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