GENERAL INFO

Title: 000038438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 24 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: -1606.79949715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3584 0.8042 -3.9530 7.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9600 -196.4207 -208.1602 -1.5350 20.4604 -4.7286

JOB |

Energies

Energy Value Units
SCF Done: -1606.79944544 Eh
Zero-point correction 0.458840 Eh
Thermal correction to Energy 0.489724 Eh
Thermal correction to Enthalpy 0.490668 Eh
Thermal correction to Gibbs Free Energy 0.391293 Eh
Sum of electronic and zero-point Energies -1606.340605 Eh
Sum of electronic and thermal Energies -1606.309722 Eh
Sum of electronic and thermal Enthalpies -1606.308777 Eh
Sum of electronic and thermal Free Energies -1606.408153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1513 2.4290 3.6009 7.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1094 -194.6680 -211.9594 10.2755 16.0272 -2.4330

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