GENERAL INFO

Title: 000107849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1218.21501882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6917 -0.7193 -0.0654 4.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8645 -153.7449 -138.4570 34.2262 -3.9808 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -1218.21502049 Eh
Zero-point correction 0.264716 Eh
Thermal correction to Energy 0.284001 Eh
Thermal correction to Enthalpy 0.284945 Eh
Thermal correction to Gibbs Free Energy 0.217395 Eh
Sum of electronic and zero-point Energies -1217.950304 Eh
Sum of electronic and thermal Energies -1217.931019 Eh
Sum of electronic and thermal Enthalpies -1217.930075 Eh
Sum of electronic and thermal Free Energies -1217.997625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6970 0.6801 0.0936 4.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9566 -154.3848 -138.3570 -33.9410 1.4282 -0.2207

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