GENERAL INFO

Title: 000093747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2
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: -688.538932711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9004 2.9349 0.5122 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5724 -86.2162 -99.6875 -7.2284 -0.9106 8.1764

JOB |

Energies

Energy Value Units
SCF Done: -688.538934906 Eh
Zero-point correction 0.250437 Eh
Thermal correction to Energy 0.264554 Eh
Thermal correction to Enthalpy 0.265498 Eh
Thermal correction to Gibbs Free Energy 0.208904 Eh
Sum of electronic and zero-point Energies -688.288498 Eh
Sum of electronic and thermal Energies -688.274381 Eh
Sum of electronic and thermal Enthalpies -688.273437 Eh
Sum of electronic and thermal Free Energies -688.330031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0084 -2.9403 0.1621 3.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1998 -83.9896 -102.6788 7.1279 -0.3402 4.6014

Report data Creative Commons License
This HTML file Creative Commons License