GENERAL INFO

Title: 000125175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 6
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: -1179.88724094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1241 -0.0429 -0.4818 0.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5974 -158.5502 -143.9482 -7.6561 -2.4165 7.8869

JOB |

Energies

Energy Value Units
SCF Done: -1179.88725251 Eh
Zero-point correction 0.324432 Eh
Thermal correction to Energy 0.346867 Eh
Thermal correction to Enthalpy 0.347811 Eh
Thermal correction to Gibbs Free Energy 0.268068 Eh
Sum of electronic and zero-point Energies -1179.562820 Eh
Sum of electronic and thermal Energies -1179.540385 Eh
Sum of electronic and thermal Enthalpies -1179.539441 Eh
Sum of electronic and thermal Free Energies -1179.619185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1301 0.0529 0.4793 0.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6790 -158.2132 -144.2099 7.6158 2.9033 8.2794

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