GENERAL INFO

Title: 000034554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28071
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: -728.976614755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0013 0.0000 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1001 -112.3889 -96.5177 -0.0064 -0.3522 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -728.976584374 Eh
Zero-point correction 0.295714 Eh
Thermal correction to Energy 0.313169 Eh
Thermal correction to Enthalpy 0.314114 Eh
Thermal correction to Gibbs Free Energy 0.249558 Eh
Sum of electronic and zero-point Energies -728.680870 Eh
Sum of electronic and thermal Energies -728.663415 Eh
Sum of electronic and thermal Enthalpies -728.662471 Eh
Sum of electronic and thermal Free Energies -728.727027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0765 -96.5413 -112.3897 -0.1440 0.0033 -0.0002

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