GENERAL INFO

Title: 000143999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77523
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: -689.719337196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5684 2.9733 -0.1920 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7270 -91.8429 -98.0116 -0.4467 4.8402 0.0465

JOB |

Energies

Energy Value Units
SCF Done: -689.719296750 Eh
Zero-point correction 0.273562 Eh
Thermal correction to Energy 0.287577 Eh
Thermal correction to Enthalpy 0.288521 Eh
Thermal correction to Gibbs Free Energy 0.231573 Eh
Sum of electronic and zero-point Energies -689.445735 Eh
Sum of electronic and thermal Energies -689.431720 Eh
Sum of electronic and thermal Enthalpies -689.430775 Eh
Sum of electronic and thermal Free Energies -689.487724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6229 2.9673 0.0856 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1469 -92.2165 -97.6022 0.5267 4.8159 -0.0839

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