GENERAL INFO

Title: 000073421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44077
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: -1105.17323758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9112 -3.4890 -1.3807 7.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9074 -135.2037 -127.4617 8.0084 7.5237 3.7884

JOB |

Energies

Energy Value Units
SCF Done: -1105.17319133 Eh
Zero-point correction 0.264062 Eh
Thermal correction to Energy 0.285070 Eh
Thermal correction to Enthalpy 0.286014 Eh
Thermal correction to Gibbs Free Energy 0.214051 Eh
Sum of electronic and zero-point Energies -1104.909129 Eh
Sum of electronic and thermal Energies -1104.888121 Eh
Sum of electronic and thermal Enthalpies -1104.887177 Eh
Sum of electronic and thermal Free Energies -1104.959140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9029 -3.5751 -1.1835 7.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6370 -133.7980 -128.9569 9.1675 6.1433 4.1739

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