GENERAL INFO

Title: 000078765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 7
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: -1006.93321530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2879 0.7301 2.1320 4.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8128 -118.0228 -108.8637 -2.0555 -3.7891 3.7240

JOB |

Energies

Energy Value Units
SCF Done: -1006.93327305 Eh
Zero-point correction 0.233317 Eh
Thermal correction to Energy 0.254173 Eh
Thermal correction to Enthalpy 0.255117 Eh
Thermal correction to Gibbs Free Energy 0.182291 Eh
Sum of electronic and zero-point Energies -1006.699956 Eh
Sum of electronic and thermal Energies -1006.679100 Eh
Sum of electronic and thermal Enthalpies -1006.678156 Eh
Sum of electronic and thermal Free Energies -1006.750982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2984 -0.1661 -2.2273 4.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6463 -117.9660 -108.9505 5.4343 3.9780 2.9539

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