GENERAL INFO

Title: 000135624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1449.16180242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6614 0.1458 -2.3200 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5788 -166.4546 -173.0541 -15.1851 1.4841 -5.2013

JOB |

Energies

Energy Value Units
SCF Done: -1449.16180034 Eh
Zero-point correction 0.354292 Eh
Thermal correction to Energy 0.379600 Eh
Thermal correction to Enthalpy 0.380545 Eh
Thermal correction to Gibbs Free Energy 0.299956 Eh
Sum of electronic and zero-point Energies -1448.807509 Eh
Sum of electronic and thermal Energies -1448.782200 Eh
Sum of electronic and thermal Enthalpies -1448.781256 Eh
Sum of electronic and thermal Free Energies -1448.861844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6686 0.1523 2.3081 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9766 -166.2512 -172.9024 15.1692 1.2997 5.2397

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