GENERAL INFO

Title: 000124660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1069.37395788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0659 6.4273 -0.6757 8.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0053 -157.7092 -151.7029 5.3190 -5.2613 2.1033

JOB |

Energies

Energy Value Units
SCF Done: -1069.37392971 Eh
Zero-point correction 0.405246 Eh
Thermal correction to Energy 0.428836 Eh
Thermal correction to Enthalpy 0.429780 Eh
Thermal correction to Gibbs Free Energy 0.350445 Eh
Sum of electronic and zero-point Energies -1068.968684 Eh
Sum of electronic and thermal Energies -1068.945093 Eh
Sum of electronic and thermal Enthalpies -1068.944149 Eh
Sum of electronic and thermal Free Energies -1069.023484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0274 6.9578 1.6761 8.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7214 -153.8443 -151.2440 -12.7949 -8.6321 0.0684

Report data Creative Commons License
This HTML file Creative Commons License