GENERAL INFO

Title: 000063448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
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: -880.317346497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4226 2.1911 -0.0439 2.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4682 -128.2725 -118.4657 4.6552 0.0983 0.8315

JOB |

Energies

Energy Value Units
SCF Done: -880.317355491 Eh
Zero-point correction 0.312887 Eh
Thermal correction to Energy 0.332644 Eh
Thermal correction to Enthalpy 0.333589 Eh
Thermal correction to Gibbs Free Energy 0.263351 Eh
Sum of electronic and zero-point Energies -880.004469 Eh
Sum of electronic and thermal Energies -879.984711 Eh
Sum of electronic and thermal Enthalpies -879.983767 Eh
Sum of electronic and thermal Free Energies -880.054004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 2.1478 0.5212 2.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7213 -127.4967 -119.3613 -4.7961 -0.8275 -3.0021

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