GENERAL INFO

Title: 000064570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -813.458951795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 -1.1619 0.0239 1.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8461 -127.1393 -122.2647 2.8686 1.0028 -0.6212

JOB |

Energies

Energy Value Units
SCF Done: -813.458936772 Eh
Zero-point correction 0.472322 Eh
Thermal correction to Energy 0.491485 Eh
Thermal correction to Enthalpy 0.492429 Eh
Thermal correction to Gibbs Free Energy 0.423130 Eh
Sum of electronic and zero-point Energies -812.986614 Eh
Sum of electronic and thermal Energies -812.967452 Eh
Sum of electronic and thermal Enthalpies -812.966508 Eh
Sum of electronic and thermal Free Energies -813.035807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 -0.1246 -1.1617 1.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0806 -122.1592 -126.9575 -0.6689 2.9078 0.0145

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