GENERAL INFO

Title: 000276256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172598
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: -1030.62155718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0336 1.5012 -0.1199 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5259 -126.7078 -138.3651 37.0777 -3.9361 -1.6021

JOB |

Energies

Energy Value Units
SCF Done: -1030.62154648 Eh
Zero-point correction 0.322968 Eh
Thermal correction to Energy 0.343067 Eh
Thermal correction to Enthalpy 0.344011 Eh
Thermal correction to Gibbs Free Energy 0.273497 Eh
Sum of electronic and zero-point Energies -1030.298579 Eh
Sum of electronic and thermal Energies -1030.278479 Eh
Sum of electronic and thermal Enthalpies -1030.277535 Eh
Sum of electronic and thermal Free Energies -1030.348049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0128 1.5332 0.0344 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8045 -125.3425 -138.5579 37.6902 -0.0127 -0.0106

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