GENERAL INFO

Title: 000242156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO6
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: -817.705022556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.4444 0.4162 0.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9743 -100.9292 -95.3085 0.0070 -0.0152 -14.1897

JOB |

Energies

Energy Value Units
SCF Done: -817.705020588 Eh
Zero-point correction 0.212830 Eh
Thermal correction to Energy 0.230321 Eh
Thermal correction to Enthalpy 0.231265 Eh
Thermal correction to Gibbs Free Energy 0.163659 Eh
Sum of electronic and zero-point Energies -817.492190 Eh
Sum of electronic and thermal Energies -817.474700 Eh
Sum of electronic and thermal Enthalpies -817.473756 Eh
Sum of electronic and thermal Free Energies -817.541361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.6085 -0.0170 0.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9752 -112.3454 -83.8978 0.0006 0.0100 -2.6025

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