GENERAL INFO

Title: 000136418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1637.51012468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5471 5.2781 -1.0311 5.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1917 -170.7054 -209.7314 7.7670 4.5319 2.1949

JOB |

Energies

Energy Value Units
SCF Done: -1637.51019069 Eh
Zero-point correction 0.362619 Eh
Thermal correction to Energy 0.395223 Eh
Thermal correction to Enthalpy 0.396167 Eh
Thermal correction to Gibbs Free Energy 0.293376 Eh
Sum of electronic and zero-point Energies -1637.147572 Eh
Sum of electronic and thermal Energies -1637.114968 Eh
Sum of electronic and thermal Enthalpies -1637.114024 Eh
Sum of electronic and thermal Free Energies -1637.216815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2769 5.2293 -1.5304 5.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9534 -169.6874 -209.7486 10.7299 3.5611 -1.4672

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