GENERAL INFO

Title: 000021145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.141897580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 0.0140 3.0211 3.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
54.6837 -100.8469 -99.0350 -14.8103 -0.2233 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -814.142014629 Eh
Zero-point correction 0.493200 Eh
Thermal correction to Energy 0.516937 Eh
Thermal correction to Enthalpy 0.517882 Eh
Thermal correction to Gibbs Free Energy 0.440097 Eh
Sum of electronic and zero-point Energies -813.648815 Eh
Sum of electronic and thermal Energies -813.625077 Eh
Sum of electronic and thermal Enthalpies -813.624133 Eh
Sum of electronic and thermal Free Energies -813.701917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0419 -2.6599 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
55.6690 -101.8296 -99.2480 8.0708 0.1185 -0.0574

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