GENERAL INFO

Title: 000073574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1674.39255933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8261 2.4158 -0.0862 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3102 -177.9038 -201.3424 -2.3082 8.6127 12.5879

JOB |

Energies

Energy Value Units
SCF Done: -1674.39254056 Eh
Zero-point correction 0.352592 Eh
Thermal correction to Energy 0.381658 Eh
Thermal correction to Enthalpy 0.382602 Eh
Thermal correction to Gibbs Free Energy 0.292852 Eh
Sum of electronic and zero-point Energies -1674.039948 Eh
Sum of electronic and thermal Energies -1674.010883 Eh
Sum of electronic and thermal Enthalpies -1674.009939 Eh
Sum of electronic and thermal Free Energies -1674.099689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8591 -2.3783 0.0164 3.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7534 -178.9532 -200.4838 3.1676 -8.3976 13.4042

Report data Creative Commons License
This HTML file Creative Commons License