GENERAL INFO

Title: 000240328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152561
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: -811.055102504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.7393 0.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9959 -118.0307 -125.5528 4.9486 0.0025 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -811.055080566 Eh
Zero-point correction 0.416902 Eh
Thermal correction to Energy 0.438996 Eh
Thermal correction to Enthalpy 0.439940 Eh
Thermal correction to Gibbs Free Energy 0.366344 Eh
Sum of electronic and zero-point Energies -810.638179 Eh
Sum of electronic and thermal Energies -810.616085 Eh
Sum of electronic and thermal Enthalpies -810.615141 Eh
Sum of electronic and thermal Free Energies -810.688737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.7393 0.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8640 -118.1631 -125.5550 -4.6857 0.0024 -0.0001

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