GENERAL INFO

Title: 000143661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77787
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: -728.978709036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5971 -0.0001 0.0499 0.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4644 -102.6890 -107.4919 -0.0002 -0.1504 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -728.978719913 Eh
Zero-point correction 0.303870 Eh
Thermal correction to Energy 0.317795 Eh
Thermal correction to Enthalpy 0.318739 Eh
Thermal correction to Gibbs Free Energy 0.263685 Eh
Sum of electronic and zero-point Energies -728.674850 Eh
Sum of electronic and thermal Energies -728.660925 Eh
Sum of electronic and thermal Enthalpies -728.659981 Eh
Sum of electronic and thermal Free Energies -728.715035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5977 0.0001 -0.0432 0.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6071 -102.6890 -107.4862 0.0001 0.2903 -0.0004

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