GENERAL INFO

Title: 000183601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1144.91724061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0863 1.9827 -0.2673 10.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5627 -143.6628 -145.4692 -4.9456 2.3463 -3.2608

JOB |

Energies

Energy Value Units
SCF Done: -1144.91723049 Eh
Zero-point correction 0.357756 Eh
Thermal correction to Energy 0.379880 Eh
Thermal correction to Enthalpy 0.380824 Eh
Thermal correction to Gibbs Free Energy 0.302486 Eh
Sum of electronic and zero-point Energies -1144.559474 Eh
Sum of electronic and thermal Energies -1144.537351 Eh
Sum of electronic and thermal Enthalpies -1144.536407 Eh
Sum of electronic and thermal Free Energies -1144.614745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0291 2.0282 -1.0179 10.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4354 -140.6747 -147.8959 4.2023 -1.2953 -0.2651

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