GENERAL INFO

Title: 000255940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156000
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: -668.691676553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 -0.4943 -0.2422 1.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8232 -78.5034 -81.7269 3.8270 -4.9713 1.7861

JOB |

Energies

Energy Value Units
SCF Done: -668.691688291 Eh
Zero-point correction 0.229576 Eh
Thermal correction to Energy 0.244972 Eh
Thermal correction to Enthalpy 0.245916 Eh
Thermal correction to Gibbs Free Energy 0.185498 Eh
Sum of electronic and zero-point Energies -668.462112 Eh
Sum of electronic and thermal Energies -668.446716 Eh
Sum of electronic and thermal Enthalpies -668.445772 Eh
Sum of electronic and thermal Free Energies -668.506190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 0.3681 0.4064 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3017 -79.7202 -81.9787 -3.3413 3.0431 2.8590

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