GENERAL INFO

Title: 000036047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2
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: -689.737973792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3188 -0.4814 -0.6950 1.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1306 -84.0459 -104.4790 -0.2320 -0.0554 0.5093

JOB |

Energies

Energy Value Units
SCF Done: -689.737966598 Eh
Zero-point correction 0.273481 Eh
Thermal correction to Energy 0.287741 Eh
Thermal correction to Enthalpy 0.288685 Eh
Thermal correction to Gibbs Free Energy 0.232605 Eh
Sum of electronic and zero-point Energies -689.464486 Eh
Sum of electronic and thermal Energies -689.450226 Eh
Sum of electronic and thermal Enthalpies -689.449282 Eh
Sum of electronic and thermal Free Energies -689.505362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3095 0.5109 0.6915 1.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1040 -84.0883 -104.4963 0.6072 0.1031 0.5281

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