GENERAL INFO

Title: 000070319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -497.085745336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8365 -2.7727 -0.5735 2.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2540 -68.9370 -74.7983 -2.3792 0.8616 -2.1710

JOB |

Energies

Energy Value Units
SCF Done: -497.085758271 Eh
Zero-point correction 0.199141 Eh
Thermal correction to Energy 0.209642 Eh
Thermal correction to Enthalpy 0.210586 Eh
Thermal correction to Gibbs Free Energy 0.162519 Eh
Sum of electronic and zero-point Energies -496.886617 Eh
Sum of electronic and thermal Energies -496.876117 Eh
Sum of electronic and thermal Enthalpies -496.875172 Eh
Sum of electronic and thermal Free Energies -496.923239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 -2.7268 0.7555 2.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4820 -68.9433 -75.0473 1.9926 0.8377 1.7810

Report data Creative Commons License
This HTML file Creative Commons License