GENERAL INFO

Title: 000132030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1566.89237820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7334 5.0575 -0.3551 5.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0192 -173.1146 -199.1437 14.1209 -10.1149 1.6296

JOB |

Energies

Energy Value Units
SCF Done: -1566.89248021 Eh
Zero-point correction 0.441431 Eh
Thermal correction to Energy 0.471121 Eh
Thermal correction to Enthalpy 0.472065 Eh
Thermal correction to Gibbs Free Energy 0.380321 Eh
Sum of electronic and zero-point Energies -1566.451049 Eh
Sum of electronic and thermal Energies -1566.421360 Eh
Sum of electronic and thermal Enthalpies -1566.420415 Eh
Sum of electronic and thermal Free Energies -1566.512159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7004 -5.0554 -0.4993 5.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9586 -174.3586 -198.7532 -16.1183 7.1975 5.2384

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