GENERAL INFO

Title: 000291080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2
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: -613.597132313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9824 2.3026 -0.7732 2.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9418 -88.7291 -89.0954 13.2430 -3.0065 -2.3928

JOB |

Energies

Energy Value Units
SCF Done: -613.597146742 Eh
Zero-point correction 0.255750 Eh
Thermal correction to Energy 0.271666 Eh
Thermal correction to Enthalpy 0.272611 Eh
Thermal correction to Gibbs Free Energy 0.212510 Eh
Sum of electronic and zero-point Energies -613.341397 Eh
Sum of electronic and thermal Energies -613.325480 Eh
Sum of electronic and thermal Enthalpies -613.324536 Eh
Sum of electronic and thermal Free Energies -613.384637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8160 2.3324 0.8700 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1345 -90.0770 -89.7712 -13.5549 -3.8126 0.8732

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