GENERAL INFO

Title: 000002592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -668.644160248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6846 -3.1686 -0.8674 4.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8067 -71.7430 -79.6954 -0.5534 -0.5506 0.4863

JOB |

Energies

Energy Value Units
SCF Done: -668.644154432 Eh
Zero-point correction 0.233408 Eh
Thermal correction to Energy 0.246333 Eh
Thermal correction to Enthalpy 0.247277 Eh
Thermal correction to Gibbs Free Energy 0.194882 Eh
Sum of electronic and zero-point Energies -668.410746 Eh
Sum of electronic and thermal Energies -668.397822 Eh
Sum of electronic and thermal Enthalpies -668.396877 Eh
Sum of electronic and thermal Free Energies -668.449272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7497 -3.0978 0.9172 4.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0018 -71.5869 -79.6793 0.3588 -0.5666 -0.6151

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