GENERAL INFO

Title: 000231407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO4
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: -707.956022495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0995 0.1979 3.0195 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9640 -79.8782 -88.4957 2.7049 -4.4089 3.9253

JOB |

Energies

Energy Value Units
SCF Done: -707.955981110 Eh
Zero-point correction 0.257572 Eh
Thermal correction to Energy 0.274491 Eh
Thermal correction to Enthalpy 0.275435 Eh
Thermal correction to Gibbs Free Energy 0.210308 Eh
Sum of electronic and zero-point Energies -707.698409 Eh
Sum of electronic and thermal Energies -707.681490 Eh
Sum of electronic and thermal Enthalpies -707.680546 Eh
Sum of electronic and thermal Free Energies -707.745673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1866 -0.7761 -2.8906 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5919 -78.4738 -89.5090 -2.0214 5.4764 2.1743

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