GENERAL INFO

Title: 000244383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O4
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: -1143.79080986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 -1.8083 -1.7402 2.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3663 -136.2232 -150.7339 -2.1039 16.4292 4.1176

JOB |

Energies

Energy Value Units
SCF Done: -1143.79071808 Eh
Zero-point correction 0.337052 Eh
Thermal correction to Energy 0.357815 Eh
Thermal correction to Enthalpy 0.358759 Eh
Thermal correction to Gibbs Free Energy 0.286830 Eh
Sum of electronic and zero-point Energies -1143.453666 Eh
Sum of electronic and thermal Energies -1143.432903 Eh
Sum of electronic and thermal Enthalpies -1143.431959 Eh
Sum of electronic and thermal Free Energies -1143.503888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0759 -2.1923 -1.2212 2.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8856 -134.7548 -152.5131 2.2702 16.0088 0.9788

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