GENERAL INFO

Title: 000114702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 1
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: -1070.54186123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0868 2.0656 3.5552 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6161 -139.9511 -156.2480 15.1901 11.2548 -2.0832

JOB |

Energies

Energy Value Units
SCF Done: -1070.54190244 Eh
Zero-point correction 0.428351 Eh
Thermal correction to Energy 0.452200 Eh
Thermal correction to Enthalpy 0.453144 Eh
Thermal correction to Gibbs Free Energy 0.373562 Eh
Sum of electronic and zero-point Energies -1070.113551 Eh
Sum of electronic and thermal Energies -1070.089703 Eh
Sum of electronic and thermal Enthalpies -1070.088759 Eh
Sum of electronic and thermal Free Energies -1070.168340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0436 -2.4176 3.3527 4.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0740 -140.9815 -156.0841 14.8889 -9.2829 3.6905

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