GENERAL INFO

Title: 000247983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150867
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: -668.600270193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5241 0.1356 0.0673 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9616 -72.4202 -82.2020 -2.3277 -12.3410 5.8785

JOB |

Energies

Energy Value Units
SCF Done: -668.600282751 Eh
Zero-point correction 0.227864 Eh
Thermal correction to Energy 0.243457 Eh
Thermal correction to Enthalpy 0.244401 Eh
Thermal correction to Gibbs Free Energy 0.183055 Eh
Sum of electronic and zero-point Energies -668.372419 Eh
Sum of electronic and thermal Energies -668.356826 Eh
Sum of electronic and thermal Enthalpies -668.355882 Eh
Sum of electronic and thermal Free Energies -668.417228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5128 0.2640 0.1816 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1179 -72.8593 -82.7558 -2.9790 -12.9124 5.5282

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