GENERAL INFO

Title: 000191040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 O 4
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: -1199.00190496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5818 3.0176 -1.8778 5.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3615 -143.5483 -153.7198 11.3048 -16.3211 4.5151

JOB |

Energies

Energy Value Units
SCF Done: -1199.00188381 Eh
Zero-point correction 0.346069 Eh
Thermal correction to Energy 0.370558 Eh
Thermal correction to Enthalpy 0.371502 Eh
Thermal correction to Gibbs Free Energy 0.288378 Eh
Sum of electronic and zero-point Energies -1198.655815 Eh
Sum of electronic and thermal Energies -1198.631326 Eh
Sum of electronic and thermal Enthalpies -1198.630381 Eh
Sum of electronic and thermal Free Energies -1198.713506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6025 3.4386 0.8123 5.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6625 -147.3743 -148.9342 -16.7832 -12.6513 -5.1574

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