GENERAL INFO

Title: 000003847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 4
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: -667.476254804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7088 0.0492 1.9413 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2884 -68.1040 -82.3404 -3.8534 -2.7913 -3.5644

JOB |

Energies

Energy Value Units
SCF Done: -667.476291662 Eh
Zero-point correction 0.207316 Eh
Thermal correction to Energy 0.222030 Eh
Thermal correction to Enthalpy 0.222974 Eh
Thermal correction to Gibbs Free Energy 0.163265 Eh
Sum of electronic and zero-point Energies -667.268975 Eh
Sum of electronic and thermal Energies -667.254262 Eh
Sum of electronic and thermal Enthalpies -667.253318 Eh
Sum of electronic and thermal Free Energies -667.313027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 -0.2747 -1.7805 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8714 -69.1186 -81.1957 4.8159 2.5163 -4.5749

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