GENERAL INFO

Title: 000133314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 O 9
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: -1637.31578351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -4.0879 -4.0807 5.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8127 -159.3819 -215.2635 -0.0115 0.1067 5.0951

JOB |

Energies

Energy Value Units
SCF Done: -1637.31578423 Eh
Zero-point correction 0.352687 Eh
Thermal correction to Energy 0.382401 Eh
Thermal correction to Enthalpy 0.383345 Eh
Thermal correction to Gibbs Free Energy 0.288082 Eh
Sum of electronic and zero-point Energies -1636.963097 Eh
Sum of electronic and thermal Energies -1636.933383 Eh
Sum of electronic and thermal Enthalpies -1636.932439 Eh
Sum of electronic and thermal Free Energies -1637.027702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -4.0439 -4.1242 5.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8123 -159.4545 -215.3257 -0.0155 0.1029 5.6263

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