GENERAL INFO

Title: 000135323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 3
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: -972.181097063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8572 -1.0113 -0.0001 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6608 -131.5361 -137.9282 -5.9963 -0.0015 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -972.181097298 Eh
Zero-point correction 0.302312 Eh
Thermal correction to Energy 0.319339 Eh
Thermal correction to Enthalpy 0.320283 Eh
Thermal correction to Gibbs Free Energy 0.255985 Eh
Sum of electronic and zero-point Energies -971.878786 Eh
Sum of electronic and thermal Energies -971.861758 Eh
Sum of electronic and thermal Enthalpies -971.860814 Eh
Sum of electronic and thermal Free Energies -971.925112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8599 1.0012 0.0005 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6443 -131.5849 -137.9282 -5.8584 -0.0021 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License