GENERAL INFO

Title: 000251185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155225
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: -707.856587659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2587 -1.0722 -2.4516 5.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7150 -80.0369 -88.9217 6.4809 -2.3658 -2.6188

JOB |

Energies

Energy Value Units
SCF Done: -707.856552385 Eh
Zero-point correction 0.256861 Eh
Thermal correction to Energy 0.272651 Eh
Thermal correction to Enthalpy 0.273596 Eh
Thermal correction to Gibbs Free Energy 0.212761 Eh
Sum of electronic and zero-point Energies -707.599691 Eh
Sum of electronic and thermal Energies -707.583901 Eh
Sum of electronic and thermal Enthalpies -707.582957 Eh
Sum of electronic and thermal Free Energies -707.643792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2149 1.0218 -2.5468 5.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0640 -81.1728 -88.9141 6.5983 3.2064 3.0077

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