GENERAL INFO

Title: 000247992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4
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: -668.701677990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8386 0.8223 -1.9620 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6635 -71.1348 -76.7921 2.2238 4.4249 -6.3593

JOB |

Energies

Energy Value Units
SCF Done: -668.701681843 Eh
Zero-point correction 0.230589 Eh
Thermal correction to Energy 0.246105 Eh
Thermal correction to Enthalpy 0.247049 Eh
Thermal correction to Gibbs Free Energy 0.185284 Eh
Sum of electronic and zero-point Energies -668.471093 Eh
Sum of electronic and thermal Energies -668.455577 Eh
Sum of electronic and thermal Enthalpies -668.454633 Eh
Sum of electronic and thermal Free Energies -668.516398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6734 -1.2998 -1.8492 2.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6316 -68.7057 -79.4053 1.0735 -4.3221 4.6047

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