GENERAL INFO

Title: 000133756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68169
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: -668.603340465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2128 -1.9582 3.3399 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0861 -75.4054 -79.3093 4.8366 3.9184 -4.9478

JOB |

Energies

Energy Value Units
SCF Done: -668.603327924 Eh
Zero-point correction 0.234370 Eh
Thermal correction to Energy 0.245970 Eh
Thermal correction to Enthalpy 0.246914 Eh
Thermal correction to Gibbs Free Energy 0.197978 Eh
Sum of electronic and zero-point Energies -668.368958 Eh
Sum of electronic and thermal Energies -668.357358 Eh
Sum of electronic and thermal Enthalpies -668.356414 Eh
Sum of electronic and thermal Free Energies -668.405350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2401 -2.0209 -3.2754 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5292 -75.2890 -79.2689 -4.6142 4.0038 4.7945

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