GENERAL INFO

Title: 000206952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2
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: -806.277308574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1628 -0.2809 0.8309 0.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3243 -107.7374 -118.5490 4.8891 3.6032 6.0370

JOB |

Energies

Energy Value Units
SCF Done: -806.277287299 Eh
Zero-point correction 0.333075 Eh
Thermal correction to Energy 0.351030 Eh
Thermal correction to Enthalpy 0.351974 Eh
Thermal correction to Gibbs Free Energy 0.287440 Eh
Sum of electronic and zero-point Energies -805.944212 Eh
Sum of electronic and thermal Energies -805.926258 Eh
Sum of electronic and thermal Enthalpies -805.925313 Eh
Sum of electronic and thermal Free Energies -805.989847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2062 -0.2006 0.8441 0.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1319 -108.3594 -119.3112 5.1373 4.2183 4.9226

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