GENERAL INFO

Title: 000101782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82452
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: -919.450784492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1881 -2.2660 -1.7921 3.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8724 -96.9191 -111.3681 -6.1198 -4.7555 -3.1529

JOB |

Energies

Energy Value Units
SCF Done: -919.450752955 Eh
Zero-point correction 0.310806 Eh
Thermal correction to Energy 0.329869 Eh
Thermal correction to Enthalpy 0.330813 Eh
Thermal correction to Gibbs Free Energy 0.263164 Eh
Sum of electronic and zero-point Energies -919.139947 Eh
Sum of electronic and thermal Energies -919.120884 Eh
Sum of electronic and thermal Enthalpies -919.119940 Eh
Sum of electronic and thermal Free Energies -919.187589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2265 2.1019 -1.9398 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7108 -96.9522 -111.6394 -6.0637 5.0272 2.4372

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