GENERAL INFO

Title: 000291283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181989
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: -1030.54623301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3062 1.4359 1.9728 5.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6974 -123.9425 -149.8315 19.7673 35.3934 -10.8158

JOB |

Energies

Energy Value Units
SCF Done: -1030.54626663 Eh
Zero-point correction 0.322032 Eh
Thermal correction to Energy 0.343116 Eh
Thermal correction to Enthalpy 0.344060 Eh
Thermal correction to Gibbs Free Energy 0.267940 Eh
Sum of electronic and zero-point Energies -1030.224235 Eh
Sum of electronic and thermal Energies -1030.203150 Eh
Sum of electronic and thermal Enthalpies -1030.202206 Eh
Sum of electronic and thermal Free Energies -1030.278327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6082 -0.8869 -1.3671 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2632 -120.8830 -138.3302 -5.0179 -41.9867 0.1039

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