GENERAL INFO

Title: 000205959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2
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: -807.466357499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1864 0.4249 -0.5893 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2624 -109.2736 -124.9228 5.0004 -7.5580 -4.7548

JOB |

Energies

Energy Value Units
SCF Done: -807.466310017 Eh
Zero-point correction 0.355773 Eh
Thermal correction to Energy 0.373656 Eh
Thermal correction to Enthalpy 0.374601 Eh
Thermal correction to Gibbs Free Energy 0.309447 Eh
Sum of electronic and zero-point Energies -807.110537 Eh
Sum of electronic and thermal Energies -807.092654 Eh
Sum of electronic and thermal Enthalpies -807.091709 Eh
Sum of electronic and thermal Free Energies -807.156863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 0.2653 0.5806 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4420 -111.1233 -124.4452 -4.3503 -7.8905 5.6025

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