GENERAL INFO

Title: 000067786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -498.258515168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0303 -0.6882 0.9970 3.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1707 -73.4400 -69.5124 -2.9045 8.5160 0.8353

JOB |

Energies

Energy Value Units
SCF Done: -498.258541640 Eh
Zero-point correction 0.222049 Eh
Thermal correction to Energy 0.232856 Eh
Thermal correction to Enthalpy 0.233800 Eh
Thermal correction to Gibbs Free Energy 0.183902 Eh
Sum of electronic and zero-point Energies -498.036492 Eh
Sum of electronic and thermal Energies -498.025685 Eh
Sum of electronic and thermal Enthalpies -498.024741 Eh
Sum of electronic and thermal Free Energies -498.074639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0918 0.6757 -0.7961 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8615 -68.3828 -73.4471 -7.2569 4.4808 -0.3894

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