GENERAL INFO

Title: 000081808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -875.391726271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3167 -0.6916 0.1347 9.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8012 -103.4417 -122.5459 4.2098 0.9327 0.8855

JOB |

Energies

Energy Value Units
SCF Done: -875.391731503 Eh
Zero-point correction 0.304869 Eh
Thermal correction to Energy 0.324624 Eh
Thermal correction to Enthalpy 0.325568 Eh
Thermal correction to Gibbs Free Energy 0.255629 Eh
Sum of electronic and zero-point Energies -875.086863 Eh
Sum of electronic and thermal Energies -875.067108 Eh
Sum of electronic and thermal Enthalpies -875.066164 Eh
Sum of electronic and thermal Free Energies -875.136102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3244 0.5934 0.0079 9.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7750 -103.3745 -122.6086 4.6696 -0.0971 0.0111

Report data Creative Commons License
This HTML file Creative Commons License