GENERAL INFO

Title: 000177737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105021
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: -813.485438756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -0.3107 0.0033 0.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4229 -131.7576 -119.6836 -0.0386 -2.0650 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -813.485439010 Eh
Zero-point correction 0.463897 Eh
Thermal correction to Energy 0.488012 Eh
Thermal correction to Enthalpy 0.488956 Eh
Thermal correction to Gibbs Free Energy 0.408935 Eh
Sum of electronic and zero-point Energies -813.021542 Eh
Sum of electronic and thermal Energies -812.997427 Eh
Sum of electronic and thermal Enthalpies -812.996483 Eh
Sum of electronic and thermal Free Energies -813.076504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -0.3107 -0.0023 0.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4313 -131.7331 -119.6747 0.0288 -2.0904 -0.0215

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