GENERAL INFO

Title: 000034555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -728.983296913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 -0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3312 -96.6830 -112.1609 -3.6659 0.6994 0.5260

JOB |

Energies

Energy Value Units
SCF Done: -728.983235863 Eh
Zero-point correction 0.295031 Eh
Thermal correction to Energy 0.312130 Eh
Thermal correction to Enthalpy 0.313074 Eh
Thermal correction to Gibbs Free Energy 0.250392 Eh
Sum of electronic and zero-point Energies -728.688205 Eh
Sum of electronic and thermal Energies -728.671106 Eh
Sum of electronic and thermal Enthalpies -728.670162 Eh
Sum of electronic and thermal Free Energies -728.732844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0006 0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7306 -97.2423 -112.2017 2.2835 0.0144 0.0447

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