GENERAL INFO

Title: 000175700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1602.59555257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0492 3.1788 -3.5370 4.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4162 -165.1483 -199.6742 -4.1785 3.4792 -1.8814

JOB |

Energies

Energy Value Units
SCF Done: -1602.59551149 Eh
Zero-point correction 0.404678 Eh
Thermal correction to Energy 0.432595 Eh
Thermal correction to Enthalpy 0.433539 Eh
Thermal correction to Gibbs Free Energy 0.346054 Eh
Sum of electronic and zero-point Energies -1602.190833 Eh
Sum of electronic and thermal Energies -1602.162916 Eh
Sum of electronic and thermal Enthalpies -1602.161972 Eh
Sum of electronic and thermal Free Energies -1602.249457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2615 -3.2629 3.3879 4.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5530 -166.1022 -199.8454 2.8510 -1.4171 -0.0238

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