GENERAL INFO

Title: 000191203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 3 O 6
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: -1085.33214614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8450 -3.2033 2.4050 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0200 -117.9063 -134.5175 -8.6797 -13.2061 2.8164

JOB |

Energies

Energy Value Units
SCF Done: -1085.33208148 Eh
Zero-point correction 0.361163 Eh
Thermal correction to Energy 0.385278 Eh
Thermal correction to Enthalpy 0.386222 Eh
Thermal correction to Gibbs Free Energy 0.303030 Eh
Sum of electronic and zero-point Energies -1084.970918 Eh
Sum of electronic and thermal Energies -1084.946804 Eh
Sum of electronic and thermal Enthalpies -1084.945859 Eh
Sum of electronic and thermal Free Energies -1085.029051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2083 3.7165 -0.1942 4.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5854 -127.2549 -127.0916 -1.0865 16.6209 7.3993

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