GENERAL INFO

Title: 000101803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -919.441074506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0011 2.0059 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3823 -114.4799 -106.0255 3.2084 -0.0003 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -919.441073394 Eh
Zero-point correction 0.308632 Eh
Thermal correction to Energy 0.330410 Eh
Thermal correction to Enthalpy 0.331354 Eh
Thermal correction to Gibbs Free Energy 0.252026 Eh
Sum of electronic and zero-point Energies -919.132442 Eh
Sum of electronic and thermal Energies -919.110663 Eh
Sum of electronic and thermal Enthalpies -919.109719 Eh
Sum of electronic and thermal Free Energies -919.189048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0096 -2.0058 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3479 -114.5144 -106.0045 -2.8588 -0.0085 -0.0428

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