GENERAL INFO

Title: 000099600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63376
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: -884.824841182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5568 -3.0764 0.0282 3.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4129 -133.9568 -135.4360 -5.7367 0.3048 -5.0861

JOB |

Energies

Energy Value Units
SCF Done: -884.824840671 Eh
Zero-point correction 0.388642 Eh
Thermal correction to Energy 0.408942 Eh
Thermal correction to Enthalpy 0.409887 Eh
Thermal correction to Gibbs Free Energy 0.339275 Eh
Sum of electronic and zero-point Energies -884.436199 Eh
Sum of electronic and thermal Energies -884.415898 Eh
Sum of electronic and thermal Enthalpies -884.414954 Eh
Sum of electronic and thermal Free Energies -884.485566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 -3.0907 -0.1022 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4047 -134.9853 -135.1989 5.7915 0.4992 5.0518

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