GENERAL INFO

Title: 000298443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -728.970629861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 -0.0427 0.1179 1.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9724 -106.7144 -104.5583 1.8456 -1.4532 7.2109

JOB |

Energies

Energy Value Units
SCF Done: -728.970697153 Eh
Zero-point correction 0.297674 Eh
Thermal correction to Energy 0.314433 Eh
Thermal correction to Enthalpy 0.315377 Eh
Thermal correction to Gibbs Free Energy 0.251446 Eh
Sum of electronic and zero-point Energies -728.673023 Eh
Sum of electronic and thermal Energies -728.656264 Eh
Sum of electronic and thermal Enthalpies -728.655320 Eh
Sum of electronic and thermal Free Energies -728.719251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0710 0.0601 0.0750 1.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4032 -98.4986 -112.6397 -0.4745 -3.1528 -1.4231

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