GENERAL INFO

Title: 000034687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1031.23255949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5569 -7.0417 2.3120 7.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1877 -134.9356 -129.9528 8.7287 2.5700 4.8980

JOB |

Energies

Energy Value Units
SCF Done: -1031.23255215 Eh
Zero-point correction 0.283865 Eh
Thermal correction to Energy 0.303732 Eh
Thermal correction to Enthalpy 0.304676 Eh
Thermal correction to Gibbs Free Energy 0.236847 Eh
Sum of electronic and zero-point Energies -1030.948688 Eh
Sum of electronic and thermal Energies -1030.928821 Eh
Sum of electronic and thermal Enthalpies -1030.927876 Eh
Sum of electronic and thermal Free Energies -1030.995705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 -7.0629 2.2322 7.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0262 -135.1077 -129.9233 8.4727 2.4063 4.8877

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