GENERAL INFO

Title: 000269126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163876
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: -806.333285049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1630 -1.4444 -0.4241 2.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5293 -111.0112 -120.7488 2.6485 5.8962 0.7103

JOB |

Energies

Energy Value Units
SCF Done: -806.333279399 Eh
Zero-point correction 0.337810 Eh
Thermal correction to Energy 0.354023 Eh
Thermal correction to Enthalpy 0.354967 Eh
Thermal correction to Gibbs Free Energy 0.293321 Eh
Sum of electronic and zero-point Energies -805.995469 Eh
Sum of electronic and thermal Energies -805.979257 Eh
Sum of electronic and thermal Enthalpies -805.978313 Eh
Sum of electronic and thermal Free Energies -806.039959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3855 -0.9278 -0.6265 2.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5203 -112.0379 -120.4375 0.9875 6.3042 1.2003

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