GENERAL INFO

Title: 000064627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 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: -1146.94853211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2169 0.2135 0.6482 5.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3351 -158.9746 -154.0863 -4.3118 -1.5740 1.5699

JOB |

Energies

Energy Value Units
SCF Done: -1146.94843910 Eh
Zero-point correction 0.458596 Eh
Thermal correction to Energy 0.482437 Eh
Thermal correction to Enthalpy 0.483381 Eh
Thermal correction to Gibbs Free Energy 0.402830 Eh
Sum of electronic and zero-point Energies -1146.489844 Eh
Sum of electronic and thermal Energies -1146.466002 Eh
Sum of electronic and thermal Enthalpies -1146.465058 Eh
Sum of electronic and thermal Free Energies -1146.545609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2142 0.0810 0.7002 5.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8250 -159.3546 -153.7843 -3.9167 -2.5768 0.5815

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