GENERAL INFO

Title: 000292481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.666598309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 -0.0004 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6999 -83.0620 -95.7845 -0.0030 -23.9948 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -651.666636305 Eh
Zero-point correction 0.260097 Eh
Thermal correction to Energy 0.277900 Eh
Thermal correction to Enthalpy 0.278844 Eh
Thermal correction to Gibbs Free Energy 0.211766 Eh
Sum of electronic and zero-point Energies -651.406539 Eh
Sum of electronic and thermal Energies -651.388736 Eh
Sum of electronic and thermal Enthalpies -651.387792 Eh
Sum of electronic and thermal Free Energies -651.454871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0005 -0.0004 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4191 -83.0609 -98.0668 0.0017 25.6772 0.0002

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