GENERAL INFO

Title: 000129732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -732.586394231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2866 -1.8076 -1.6286 2.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3189 -100.6228 -113.9250 -6.6106 -3.9386 6.0159

JOB |

Energies

Energy Value Units
SCF Done: -732.586394771 Eh
Zero-point correction 0.366307 Eh
Thermal correction to Energy 0.385297 Eh
Thermal correction to Enthalpy 0.386241 Eh
Thermal correction to Gibbs Free Energy 0.316344 Eh
Sum of electronic and zero-point Energies -732.220087 Eh
Sum of electronic and thermal Energies -732.201098 Eh
Sum of electronic and thermal Enthalpies -732.200153 Eh
Sum of electronic and thermal Free Energies -732.270051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3199 -1.8628 -1.5588 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8711 -100.6000 -114.4349 -7.2279 -4.3512 5.3261

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