GENERAL INFO

Title: 000010169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1101.66775580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4508 1.9147 1.5810 5.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1642 -125.9664 -128.8017 6.6985 -5.5661 6.0476

JOB |

Energies

Energy Value Units
SCF Done: -1101.66774452 Eh
Zero-point correction 0.199646 Eh
Thermal correction to Energy 0.217335 Eh
Thermal correction to Enthalpy 0.218279 Eh
Thermal correction to Gibbs Free Energy 0.153898 Eh
Sum of electronic and zero-point Energies -1101.468098 Eh
Sum of electronic and thermal Energies -1101.450410 Eh
Sum of electronic and thermal Enthalpies -1101.449466 Eh
Sum of electronic and thermal Free Energies -1101.513847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4246 -2.0207 1.5216 5.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5067 -125.5615 -128.9390 6.9948 5.9747 -5.8212

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