GENERAL INFO

Title: 000085715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1
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: -520.313735917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9187 0.4791 1.0355 1.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8724 -70.9549 -79.2189 -2.1491 -3.6930 -0.9409

JOB |

Energies

Energy Value Units
SCF Done: -520.313730912 Eh
Zero-point correction 0.242339 Eh
Thermal correction to Energy 0.252805 Eh
Thermal correction to Enthalpy 0.253749 Eh
Thermal correction to Gibbs Free Energy 0.206837 Eh
Sum of electronic and zero-point Energies -520.071392 Eh
Sum of electronic and thermal Energies -520.060926 Eh
Sum of electronic and thermal Enthalpies -520.059982 Eh
Sum of electronic and thermal Free Energies -520.106894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9392 -0.4523 -1.0291 1.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9059 -71.0395 -79.3279 2.1158 3.5123 -0.9943

Report data Creative Commons License
This HTML file Creative Commons License