GENERAL INFO

Title: 000232103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139442
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: -668.704957580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 3.8484 1.1807 4.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3295 -78.6260 -76.1994 7.4470 3.3477 -0.4458

JOB |

Energies

Energy Value Units
SCF Done: -668.704954255 Eh
Zero-point correction 0.229316 Eh
Thermal correction to Energy 0.245063 Eh
Thermal correction to Enthalpy 0.246008 Eh
Thermal correction to Gibbs Free Energy 0.183743 Eh
Sum of electronic and zero-point Energies -668.475638 Eh
Sum of electronic and thermal Energies -668.459891 Eh
Sum of electronic and thermal Enthalpies -668.458947 Eh
Sum of electronic and thermal Free Energies -668.521211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6821 3.8559 0.9382 4.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4010 -83.2527 -76.6337 -5.8344 -0.9555 -1.5079

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