GENERAL INFO

Title: 000050254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 O 8
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: -1640.68692697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0024 -1.1396 1.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1855 -207.1432 -191.2063 -11.0834 -0.0078 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1640.68679333 Eh
Zero-point correction 0.405117 Eh
Thermal correction to Energy 0.436645 Eh
Thermal correction to Enthalpy 0.437589 Eh
Thermal correction to Gibbs Free Energy 0.338982 Eh
Sum of electronic and zero-point Energies -1640.281677 Eh
Sum of electronic and thermal Energies -1640.250149 Eh
Sum of electronic and thermal Enthalpies -1640.249205 Eh
Sum of electronic and thermal Free Energies -1640.347811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -0.0018 1.1388 1.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8416 -203.4832 -191.1228 16.6634 -0.0077 -0.0169

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