GENERAL INFO

Title: 000217791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131552
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: -1143.82430005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6249 0.9366 3.1919 6.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9206 -139.1860 -151.7821 -8.4348 10.4257 1.8667

JOB |

Energies

Energy Value Units
SCF Done: -1143.82429607 Eh
Zero-point correction 0.335686 Eh
Thermal correction to Energy 0.357753 Eh
Thermal correction to Enthalpy 0.358697 Eh
Thermal correction to Gibbs Free Energy 0.281419 Eh
Sum of electronic and zero-point Energies -1143.488610 Eh
Sum of electronic and thermal Energies -1143.466543 Eh
Sum of electronic and thermal Enthalpies -1143.465599 Eh
Sum of electronic and thermal Free Energies -1143.542877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6034 0.9363 -3.2295 6.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0249 -138.6501 -151.0791 10.0049 10.0725 -2.2799

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