GENERAL INFO

Title: 000216984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.741883277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4755 -0.6249 0.1088 3.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3148 -87.6853 -108.0765 -2.8941 0.9712 -1.9850

JOB |

Energies

Energy Value Units
SCF Done: -689.741890099 Eh
Zero-point correction 0.270916 Eh
Thermal correction to Energy 0.285629 Eh
Thermal correction to Enthalpy 0.286573 Eh
Thermal correction to Gibbs Free Energy 0.227898 Eh
Sum of electronic and zero-point Energies -689.470974 Eh
Sum of electronic and thermal Energies -689.456261 Eh
Sum of electronic and thermal Enthalpies -689.455317 Eh
Sum of electronic and thermal Free Energies -689.513992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4791 0.6051 -0.1090 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7072 -87.8824 -107.9590 2.6590 -0.8965 -2.5310

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