GENERAL INFO

Title: 000206676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123922
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: -689.754848758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7405 -2.0906 -2.1005 3.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0901 -99.9968 -96.7984 -2.6815 -0.5507 -5.8067

JOB |

Energies

Energy Value Units
SCF Done: -689.754872303 Eh
Zero-point correction 0.272144 Eh
Thermal correction to Energy 0.287368 Eh
Thermal correction to Enthalpy 0.288312 Eh
Thermal correction to Gibbs Free Energy 0.226587 Eh
Sum of electronic and zero-point Energies -689.482728 Eh
Sum of electronic and thermal Energies -689.467504 Eh
Sum of electronic and thermal Enthalpies -689.466560 Eh
Sum of electronic and thermal Free Energies -689.528285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 1.5297 2.5915 3.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1018 -96.6823 -99.6950 1.9210 0.8478 -5.7854

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