GENERAL INFO

Title: 000247629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2
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: -811.093281492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 -0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5578 -112.3416 -126.6539 -0.1226 -3.6071 -0.0635

JOB |

Energies

Energy Value Units
SCF Done: -811.093285320 Eh
Zero-point correction 0.419633 Eh
Thermal correction to Energy 0.442648 Eh
Thermal correction to Enthalpy 0.443592 Eh
Thermal correction to Gibbs Free Energy 0.362284 Eh
Sum of electronic and zero-point Energies -810.673653 Eh
Sum of electronic and thermal Energies -810.650637 Eh
Sum of electronic and thermal Enthalpies -810.649693 Eh
Sum of electronic and thermal Free Energies -810.731001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5369 -112.3411 -126.6751 0.0216 -3.7076 0.0057

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