GENERAL INFO

Title: 000148699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 8
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: -1068.58809146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1471 0.1522 0.3033 0.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7431 -114.6907 -117.5875 12.5602 9.5731 3.9948

JOB |

Energies

Energy Value Units
SCF Done: -1068.58804993 Eh
Zero-point correction 0.294575 Eh
Thermal correction to Energy 0.316577 Eh
Thermal correction to Enthalpy 0.317521 Eh
Thermal correction to Gibbs Free Energy 0.241193 Eh
Sum of electronic and zero-point Energies -1068.293475 Eh
Sum of electronic and thermal Energies -1068.271473 Eh
Sum of electronic and thermal Enthalpies -1068.270529 Eh
Sum of electronic and thermal Free Energies -1068.346857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1606 -0.2060 0.2615 0.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4622 -108.4152 -120.2555 14.9048 -4.8376 -2.3484

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