GENERAL INFO

Title: 000127735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1526.50256641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0218 0.6285 -3.5744 3.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9286 -193.1908 -193.3166 -19.7312 16.8357 8.9652

JOB |

Energies

Energy Value Units
SCF Done: -1526.50256003 Eh
Zero-point correction 0.386530 Eh
Thermal correction to Energy 0.415272 Eh
Thermal correction to Enthalpy 0.416216 Eh
Thermal correction to Gibbs Free Energy 0.326693 Eh
Sum of electronic and zero-point Energies -1526.116030 Eh
Sum of electronic and thermal Energies -1526.087288 Eh
Sum of electronic and thermal Enthalpies -1526.086344 Eh
Sum of electronic and thermal Free Energies -1526.175867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0877 0.6534 -3.5503 3.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7472 -192.7536 -192.4042 -20.6485 17.5671 7.9603

Report data Creative Commons License
This HTML file Creative Commons License