GENERAL INFO

Title: 000066759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.213859643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2062 0.4630 -0.1645 0.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1916 -99.8887 -109.3732 -0.1364 0.7623 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -730.213863070 Eh
Zero-point correction 0.321285 Eh
Thermal correction to Energy 0.338393 Eh
Thermal correction to Enthalpy 0.339337 Eh
Thermal correction to Gibbs Free Energy 0.275507 Eh
Sum of electronic and zero-point Energies -729.892578 Eh
Sum of electronic and thermal Energies -729.875470 Eh
Sum of electronic and thermal Enthalpies -729.874526 Eh
Sum of electronic and thermal Free Energies -729.938356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 -0.4636 0.1651 0.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1780 -99.8674 -109.3858 0.1559 -0.8467 0.0115

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