GENERAL INFO

Title: 000008995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -536.309680505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4384 2.9526 -1.0008 3.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0037 -72.3651 -80.1283 9.0115 -1.9012 -1.6825

JOB |

Energies

Energy Value Units
SCF Done: -536.309666167 Eh
Zero-point correction 0.225210 Eh
Thermal correction to Energy 0.238203 Eh
Thermal correction to Enthalpy 0.239147 Eh
Thermal correction to Gibbs Free Energy 0.184450 Eh
Sum of electronic and zero-point Energies -536.084456 Eh
Sum of electronic and thermal Energies -536.071463 Eh
Sum of electronic and thermal Enthalpies -536.070519 Eh
Sum of electronic and thermal Free Energies -536.125216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4261 2.9511 1.0347 3.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8683 -73.1190 -80.0428 -9.3439 -1.9336 1.7407

Report data Creative Commons License
This HTML file Creative Commons License