GENERAL INFO

Title: 000193802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1066.39716157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9587 4.0133 0.5812 5.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0944 -126.3699 -130.7408 -15.0478 0.9688 1.9818

JOB |

Energies

Energy Value Units
SCF Done: -1066.39711918 Eh
Zero-point correction 0.297954 Eh
Thermal correction to Energy 0.318815 Eh
Thermal correction to Enthalpy 0.319759 Eh
Thermal correction to Gibbs Free Energy 0.246664 Eh
Sum of electronic and zero-point Energies -1066.099165 Eh
Sum of electronic and thermal Energies -1066.078304 Eh
Sum of electronic and thermal Enthalpies -1066.077360 Eh
Sum of electronic and thermal Free Energies -1066.150455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9394 4.0719 0.1184 5.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2982 -126.2031 -131.2926 15.1162 3.7930 -1.3952

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