GENERAL INFO

Title: 000126767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 5
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: -742.644175197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8325 -0.9778 0.5110 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1870 -85.8603 -82.9543 -16.4866 -1.0581 4.8047

JOB |

Energies

Energy Value Units
SCF Done: -742.644186598 Eh
Zero-point correction 0.210229 Eh
Thermal correction to Energy 0.225278 Eh
Thermal correction to Enthalpy 0.226222 Eh
Thermal correction to Gibbs Free Energy 0.170074 Eh
Sum of electronic and zero-point Energies -742.433958 Eh
Sum of electronic and thermal Energies -742.418908 Eh
Sum of electronic and thermal Enthalpies -742.417964 Eh
Sum of electronic and thermal Free Energies -742.474113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9212 0.7077 -0.6172 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9354 -87.5705 -84.4646 15.5035 -0.6247 5.3795

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