GENERAL INFO

Title: 000018219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15641
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: -536.335025961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8234 2.2026 -2.0338 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5429 -77.5742 -75.7802 -4.4512 4.1997 3.9184

JOB |

Energies

Energy Value Units
SCF Done: -536.334988532 Eh
Zero-point correction 0.226357 Eh
Thermal correction to Energy 0.238871 Eh
Thermal correction to Enthalpy 0.239815 Eh
Thermal correction to Gibbs Free Energy 0.184461 Eh
Sum of electronic and zero-point Energies -536.108631 Eh
Sum of electronic and thermal Energies -536.096118 Eh
Sum of electronic and thermal Enthalpies -536.095173 Eh
Sum of electronic and thermal Free Energies -536.150528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0104 -1.6478 2.3572 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0955 -74.5558 -78.2237 -3.5673 5.2896 3.2262

Report data Creative Commons License
This HTML file Creative Commons License