GENERAL INFO

Title: 000288234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2
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: -765.828746714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2266 -0.0004 3.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7512 -103.1396 -115.9203 0.0002 1.0818 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -765.828742176 Eh
Zero-point correction 0.284388 Eh
Thermal correction to Energy 0.299677 Eh
Thermal correction to Enthalpy 0.300621 Eh
Thermal correction to Gibbs Free Energy 0.240581 Eh
Sum of electronic and zero-point Energies -765.544354 Eh
Sum of electronic and thermal Energies -765.529065 Eh
Sum of electronic and thermal Enthalpies -765.528121 Eh
Sum of electronic and thermal Free Energies -765.588161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2266 0.0000 3.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7431 -103.5062 -115.9285 0.0000 0.9904 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License