GENERAL INFO

Title: 000115859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93712
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: -885.981819146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1513 -0.1350 -0.8877 0.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2726 -124.8409 -134.7462 -1.4817 -0.0977 -2.4915

JOB |

Energies

Energy Value Units
SCF Done: -885.981768141 Eh
Zero-point correction 0.412695 Eh
Thermal correction to Energy 0.433725 Eh
Thermal correction to Enthalpy 0.434669 Eh
Thermal correction to Gibbs Free Energy 0.359838 Eh
Sum of electronic and zero-point Energies -885.569073 Eh
Sum of electronic and thermal Energies -885.548043 Eh
Sum of electronic and thermal Enthalpies -885.547099 Eh
Sum of electronic and thermal Free Energies -885.621930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1658 0.0474 -0.8944 0.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4229 -124.3993 -135.1402 -1.5179 0.6515 1.4651

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