GENERAL INFO

Title: 000030590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -886.000193709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0423 0.0791 0.6036 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5414 -121.7792 -134.2539 0.7505 2.2757 -2.3961

JOB |

Energies

Energy Value Units
SCF Done: -886.000175313 Eh
Zero-point correction 0.413737 Eh
Thermal correction to Energy 0.433825 Eh
Thermal correction to Enthalpy 0.434769 Eh
Thermal correction to Gibbs Free Energy 0.362794 Eh
Sum of electronic and zero-point Energies -885.586438 Eh
Sum of electronic and thermal Energies -885.566350 Eh
Sum of electronic and thermal Enthalpies -885.565406 Eh
Sum of electronic and thermal Free Energies -885.637381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0237 -0.2417 0.6512 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6919 -121.9663 -134.2589 1.3349 -2.1975 2.7160

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