GENERAL INFO

Title: 000223836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O8
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: -1449.14232544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1072 3.9737 -6.3712 8.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4366 -146.1818 -163.7848 -10.2613 -13.1061 12.1179

JOB |

Energies

Energy Value Units
SCF Done: -1449.14231714 Eh
Zero-point correction 0.351504 Eh
Thermal correction to Energy 0.379681 Eh
Thermal correction to Enthalpy 0.380625 Eh
Thermal correction to Gibbs Free Energy 0.293703 Eh
Sum of electronic and zero-point Energies -1448.790813 Eh
Sum of electronic and thermal Energies -1448.762637 Eh
Sum of electronic and thermal Enthalpies -1448.761692 Eh
Sum of electronic and thermal Free Energies -1448.848614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7991 -3.5074 -6.8209 8.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6787 -143.8381 -166.8699 -10.3218 12.0551 -11.0461

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