GENERAL INFO

Title: 000287266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184954
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: -689.734355315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6206 0.5668 -0.0212 8.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5517 -85.7323 -108.7273 -1.0484 -0.0212 -0.0687

JOB |

Energies

Energy Value Units
SCF Done: -689.734360335 Eh
Zero-point correction 0.270988 Eh
Thermal correction to Energy 0.286761 Eh
Thermal correction to Enthalpy 0.287705 Eh
Thermal correction to Gibbs Free Energy 0.226251 Eh
Sum of electronic and zero-point Energies -689.463372 Eh
Sum of electronic and thermal Energies -689.447599 Eh
Sum of electronic and thermal Enthalpies -689.446655 Eh
Sum of electronic and thermal Free Energies -689.508109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6246 0.5037 0.0007 8.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5929 -85.7297 -108.7275 -1.1329 -0.0030 0.0029

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