GENERAL INFO

Title: 000045806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31639
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: -814.144424941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8135 0.9309 -0.0685 2.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1232 -99.5278 -100.9943 -5.2891 -1.0853 -1.5412

JOB |

Energies

Energy Value Units
SCF Done: -814.144429837 Eh
Zero-point correction 0.493766 Eh
Thermal correction to Energy 0.517400 Eh
Thermal correction to Enthalpy 0.518344 Eh
Thermal correction to Gibbs Free Energy 0.440293 Eh
Sum of electronic and zero-point Energies -813.650664 Eh
Sum of electronic and thermal Energies -813.627030 Eh
Sum of electronic and thermal Enthalpies -813.626086 Eh
Sum of electronic and thermal Free Energies -813.704137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1651 0.7141 -0.2609 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
70.0406 -99.7773 -100.8936 2.9875 -1.2156 1.5591

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