GENERAL INFO

Title: 000034556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28065
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: -728.987286841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0031 0.0001 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7888 -112.1453 -97.9412 0.0226 -0.2929 -0.1330

JOB |

Energies

Energy Value Units
SCF Done: -728.987259335 Eh
Zero-point correction 0.295538 Eh
Thermal correction to Energy 0.313331 Eh
Thermal correction to Enthalpy 0.314276 Eh
Thermal correction to Gibbs Free Energy 0.249367 Eh
Sum of electronic and zero-point Energies -728.691722 Eh
Sum of electronic and thermal Energies -728.673928 Eh
Sum of electronic and thermal Enthalpies -728.672984 Eh
Sum of electronic and thermal Free Energies -728.737892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0031 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8082 -97.9225 -112.1449 0.7478 -0.0017 -0.0041

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