GENERAL INFO

Title: 000064338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -774.219170619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4098 -0.0148 0.0950 0.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7538 -115.0578 -120.9006 0.0475 -1.8729 -0.3136

JOB |

Energies

Energy Value Units
SCF Done: -774.219165640 Eh
Zero-point correction 0.445229 Eh
Thermal correction to Energy 0.462878 Eh
Thermal correction to Enthalpy 0.463822 Eh
Thermal correction to Gibbs Free Energy 0.399445 Eh
Sum of electronic and zero-point Energies -773.773937 Eh
Sum of electronic and thermal Energies -773.756288 Eh
Sum of electronic and thermal Enthalpies -773.755344 Eh
Sum of electronic and thermal Free Energies -773.819720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4084 -0.0140 -0.1006 0.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6234 -115.0718 -120.9324 -0.0253 -1.7870 0.4137

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