GENERAL INFO

Title: 000135650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 8
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: -1133.29310282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6044 -1.9670 -1.2596 5.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8232 -120.9850 -164.2594 -5.0576 1.7884 -0.7971

JOB |

Energies

Energy Value Units
SCF Done: -1133.29308601 Eh
Zero-point correction 0.345377 Eh
Thermal correction to Energy 0.367400 Eh
Thermal correction to Enthalpy 0.368345 Eh
Thermal correction to Gibbs Free Energy 0.292549 Eh
Sum of electronic and zero-point Energies -1132.947709 Eh
Sum of electronic and thermal Energies -1132.925686 Eh
Sum of electronic and thermal Enthalpies -1132.924741 Eh
Sum of electronic and thermal Free Energies -1133.000537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4689 1.1313 2.3260 5.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8790 -125.2462 -158.8139 7.5043 -5.3015 12.9665

Report data Creative Commons License
This HTML file Creative Commons License