GENERAL INFO

Title: 000113585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 6
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: -1374.95884214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4311 -0.0312 -0.0005 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9021 -154.4505 -178.8918 -0.1464 -0.0810 -12.7229

JOB |

Energies

Energy Value Units
SCF Done: -1374.95896887 Eh
Zero-point correction 0.358400 Eh
Thermal correction to Energy 0.384705 Eh
Thermal correction to Enthalpy 0.385649 Eh
Thermal correction to Gibbs Free Energy 0.297569 Eh
Sum of electronic and zero-point Energies -1374.600569 Eh
Sum of electronic and thermal Energies -1374.574264 Eh
Sum of electronic and thermal Enthalpies -1374.573319 Eh
Sum of electronic and thermal Free Energies -1374.661400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4321 0.0112 -0.0043 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9746 -149.6746 -183.6656 0.0258 0.0136 4.7313

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