GENERAL INFO

Title: 000266035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O8
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: -1067.37604629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -1.6964 0.0033 1.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3027 -108.8986 -129.3401 0.0340 7.7203 -0.0351

JOB |

Energies

Energy Value Units
SCF Done: -1067.37605666 Eh
Zero-point correction 0.272685 Eh
Thermal correction to Energy 0.295639 Eh
Thermal correction to Enthalpy 0.296583 Eh
Thermal correction to Gibbs Free Energy 0.216632 Eh
Sum of electronic and zero-point Energies -1067.103372 Eh
Sum of electronic and thermal Energies -1067.080417 Eh
Sum of electronic and thermal Enthalpies -1067.079473 Eh
Sum of electronic and thermal Free Energies -1067.159424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.6966 -0.0001 1.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8211 -108.6840 -128.8218 0.0019 -9.2345 0.0008

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