GENERAL INFO

Title: 000207488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123531
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: -885.977399100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5357 1.4612 0.6498 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4655 -131.2635 -135.6554 0.8733 3.6530 -0.1547

JOB |

Energies

Energy Value Units
SCF Done: -885.977377402 Eh
Zero-point correction 0.414161 Eh
Thermal correction to Energy 0.434840 Eh
Thermal correction to Enthalpy 0.435784 Eh
Thermal correction to Gibbs Free Energy 0.363454 Eh
Sum of electronic and zero-point Energies -885.563216 Eh
Sum of electronic and thermal Energies -885.542538 Eh
Sum of electronic and thermal Enthalpies -885.541594 Eh
Sum of electronic and thermal Free Energies -885.613923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3703 1.5174 0.6350 1.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9122 -130.8386 -135.7012 2.0721 3.4183 0.2204

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