GENERAL INFO

Title: 000188241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 9
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: -1200.19581867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7750 0.4752 1.8948 3.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9428 -121.5690 -133.2140 -7.3868 7.0942 4.3715

JOB |

Energies

Energy Value Units
SCF Done: -1200.19588620 Eh
Zero-point correction 0.339798 Eh
Thermal correction to Energy 0.364416 Eh
Thermal correction to Enthalpy 0.365360 Eh
Thermal correction to Gibbs Free Energy 0.283944 Eh
Sum of electronic and zero-point Energies -1199.856088 Eh
Sum of electronic and thermal Energies -1199.831470 Eh
Sum of electronic and thermal Enthalpies -1199.830526 Eh
Sum of electronic and thermal Free Energies -1199.911942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5140 -1.5600 1.6613 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3469 -131.7363 -121.2611 -9.9342 -3.2047 2.7650

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