GENERAL INFO

Title: 000133325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 22 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: -1567.61482377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3171 3.4165 -1.1298 3.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5747 -197.7865 -202.6400 -16.2723 10.9545 -1.1718

JOB |

Energies

Energy Value Units
SCF Done: -1567.61487546 Eh
Zero-point correction 0.434413 Eh
Thermal correction to Energy 0.463049 Eh
Thermal correction to Enthalpy 0.463993 Eh
Thermal correction to Gibbs Free Energy 0.371876 Eh
Sum of electronic and zero-point Energies -1567.180462 Eh
Sum of electronic and thermal Energies -1567.151827 Eh
Sum of electronic and thermal Enthalpies -1567.150882 Eh
Sum of electronic and thermal Free Energies -1567.242999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2817 3.5719 -0.4607 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1959 -197.1318 -202.5785 -18.2951 8.7757 -0.6270

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