GENERAL INFO

Title: 000040489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25639
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.650368702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0465 0.0000 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9539 -121.9631 -124.2570 -0.0005 2.8096 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -814.650397395 Eh
Zero-point correction 0.491224 Eh
Thermal correction to Energy 0.512526 Eh
Thermal correction to Enthalpy 0.513470 Eh
Thermal correction to Gibbs Free Energy 0.441790 Eh
Sum of electronic and zero-point Energies -814.159174 Eh
Sum of electronic and thermal Energies -814.137871 Eh
Sum of electronic and thermal Enthalpies -814.136927 Eh
Sum of electronic and thermal Free Energies -814.208608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0465 0.0000 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0072 -122.1900 -124.2033 0.0000 -2.6957 0.0000

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