GENERAL INFO

Title: 000081719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 O 7
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: -1605.95419751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -4.0060 -5.1964 6.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5536 -182.3181 -207.1027 0.0196 0.0795 -20.7168

JOB |

Energies

Energy Value Units
SCF Done: -1605.95414578 Eh
Zero-point correction 0.451251 Eh
Thermal correction to Energy 0.483419 Eh
Thermal correction to Enthalpy 0.484363 Eh
Thermal correction to Gibbs Free Energy 0.382028 Eh
Sum of electronic and zero-point Energies -1605.502895 Eh
Sum of electronic and thermal Energies -1605.470727 Eh
Sum of electronic and thermal Enthalpies -1605.469782 Eh
Sum of electronic and thermal Free Energies -1605.572118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -3.5739 -5.5031 6.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5522 -180.2640 -211.9470 0.0206 0.1095 -19.8563

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