GENERAL INFO

Title: 000280758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O3
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: -1030.53508324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4938 -6.5676 -0.4593 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2968 -149.5200 -139.7111 9.1812 4.4810 1.1239

JOB |

Energies

Energy Value Units
SCF Done: -1030.53510663 Eh
Zero-point correction 0.325733 Eh
Thermal correction to Energy 0.345412 Eh
Thermal correction to Enthalpy 0.346357 Eh
Thermal correction to Gibbs Free Energy 0.276542 Eh
Sum of electronic and zero-point Energies -1030.209373 Eh
Sum of electronic and thermal Energies -1030.189694 Eh
Sum of electronic and thermal Enthalpies -1030.188750 Eh
Sum of electronic and thermal Free Energies -1030.258565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7873 6.3374 -0.4785 6.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0656 -143.5922 -140.3000 -19.1740 -2.0097 2.7054

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