GENERAL INFO

Title: 000228223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO6
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: -974.758100057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0190 -1.4827 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0095 -101.7739 -113.1070 -0.0418 0.0390 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -974.758090400 Eh
Zero-point correction 0.325144 Eh
Thermal correction to Energy 0.348777 Eh
Thermal correction to Enthalpy 0.349721 Eh
Thermal correction to Gibbs Free Energy 0.264857 Eh
Sum of electronic and zero-point Energies -974.432946 Eh
Sum of electronic and thermal Energies -974.409313 Eh
Sum of electronic and thermal Enthalpies -974.408369 Eh
Sum of electronic and thermal Free Energies -974.493233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0166 -0.0084 -1.4828 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7965 -101.9875 -113.1501 -0.0787 0.0371 0.0547

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