GENERAL INFO

Title: 000283140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180424
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: -689.766590199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4914 -2.6599 -0.0880 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6660 -92.7094 -106.0275 0.5386 1.7318 1.0130

JOB |

Energies

Energy Value Units
SCF Done: -689.766582852 Eh
Zero-point correction 0.271092 Eh
Thermal correction to Energy 0.285948 Eh
Thermal correction to Enthalpy 0.286892 Eh
Thermal correction to Gibbs Free Energy 0.230234 Eh
Sum of electronic and zero-point Energies -689.495491 Eh
Sum of electronic and thermal Energies -689.480635 Eh
Sum of electronic and thermal Enthalpies -689.479691 Eh
Sum of electronic and thermal Free Energies -689.536349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4976 -2.6576 0.0600 3.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9861 -92.5213 -106.1864 0.2403 0.2656 0.6876

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