GENERAL INFO

Title: 000082481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52314
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: -1006.96700949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2413 4.2254 0.6160 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7378 -113.2936 -114.9086 16.1371 4.0350 -2.5894

JOB |

Energies

Energy Value Units
SCF Done: -1006.96696822 Eh
Zero-point correction 0.238590 Eh
Thermal correction to Energy 0.256001 Eh
Thermal correction to Enthalpy 0.256945 Eh
Thermal correction to Gibbs Free Energy 0.192813 Eh
Sum of electronic and zero-point Energies -1006.728379 Eh
Sum of electronic and thermal Energies -1006.710967 Eh
Sum of electronic and thermal Enthalpies -1006.710023 Eh
Sum of electronic and thermal Free Energies -1006.774155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8658 -4.0844 -1.7590 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4083 -112.0097 -112.7105 17.1031 5.3854 1.5179

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