GENERAL INFO

Title: 000263117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.262018822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1146 -1.9901 -1.6620 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1886 -120.0402 -114.8126 -9.3638 -2.7232 1.7795

JOB |

Energies

Energy Value Units
SCF Done: -880.262008523 Eh
Zero-point correction 0.315804 Eh
Thermal correction to Energy 0.334029 Eh
Thermal correction to Enthalpy 0.334973 Eh
Thermal correction to Gibbs Free Energy 0.269377 Eh
Sum of electronic and zero-point Energies -879.946205 Eh
Sum of electronic and thermal Energies -879.927980 Eh
Sum of electronic and thermal Enthalpies -879.927035 Eh
Sum of electronic and thermal Free Energies -879.992632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2238 1.8924 1.6330 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7726 -119.0727 -114.8308 8.6619 2.4112 2.0462

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