GENERAL INFO

Title: 000115182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 10
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: -1600.60606613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7701 3.4011 -4.4318 6.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0289 -191.1350 -196.3458 2.4548 -11.7980 4.9901

JOB |

Energies

Energy Value Units
SCF Done: -1600.60607811 Eh
Zero-point correction 0.387088 Eh
Thermal correction to Energy 0.414883 Eh
Thermal correction to Enthalpy 0.415827 Eh
Thermal correction to Gibbs Free Energy 0.329748 Eh
Sum of electronic and zero-point Energies -1600.218990 Eh
Sum of electronic and thermal Energies -1600.191195 Eh
Sum of electronic and thermal Enthalpies -1600.190251 Eh
Sum of electronic and thermal Free Energies -1600.276330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8306 -3.1076 4.5925 6.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8501 -190.6161 -196.7510 -0.3986 11.7314 5.1068

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