GENERAL INFO

Title: 000169996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 7
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: -1105.19199191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4463 1.8397 3.4521 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3656 -145.7813 -119.3813 -4.0404 -13.5725 8.6224

JOB |

Energies

Energy Value Units
SCF Done: -1105.19199527 Eh
Zero-point correction 0.266927 Eh
Thermal correction to Energy 0.286822 Eh
Thermal correction to Enthalpy 0.287766 Eh
Thermal correction to Gibbs Free Energy 0.218569 Eh
Sum of electronic and zero-point Energies -1104.925068 Eh
Sum of electronic and thermal Energies -1104.905173 Eh
Sum of electronic and thermal Enthalpies -1104.904229 Eh
Sum of electronic and thermal Free Energies -1104.973426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4679 1.6630 -3.5378 3.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1816 -146.6308 -118.7063 3.4709 -13.7011 -7.1982

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