GENERAL INFO

Title: 000010149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1030.06125508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4030 -3.2158 -1.3603 3.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4441 -120.9737 -120.2060 16.5136 -2.0892 -6.4227

JOB |

Energies

Energy Value Units
SCF Done: -1030.06123806 Eh
Zero-point correction 0.258635 Eh
Thermal correction to Energy 0.279134 Eh
Thermal correction to Enthalpy 0.280079 Eh
Thermal correction to Gibbs Free Energy 0.208147 Eh
Sum of electronic and zero-point Energies -1029.802603 Eh
Sum of electronic and thermal Energies -1029.782104 Eh
Sum of electronic and thermal Enthalpies -1029.781159 Eh
Sum of electronic and thermal Free Energies -1029.853091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 -3.3340 -1.3922 3.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7212 -124.8707 -120.7949 18.1735 -2.5007 -4.5010

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