GENERAL INFO

Title: 000125572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65923
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: -1030.08143307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2802 0.2029 0.0765 1.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5906 -137.7068 -123.0587 0.7372 -2.0843 -2.7343

JOB |

Energies

Energy Value Units
SCF Done: -1030.08143883 Eh
Zero-point correction 0.262623 Eh
Thermal correction to Energy 0.281169 Eh
Thermal correction to Enthalpy 0.282113 Eh
Thermal correction to Gibbs Free Energy 0.216796 Eh
Sum of electronic and zero-point Energies -1029.818816 Eh
Sum of electronic and thermal Energies -1029.800270 Eh
Sum of electronic and thermal Enthalpies -1029.799326 Eh
Sum of electronic and thermal Free Energies -1029.864643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2783 -0.2132 0.0810 1.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4237 -137.6855 -123.0771 1.2421 1.9307 2.7527

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