GENERAL INFO

Title: 000124211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1334.90114615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4786 -2.8775 1.7798 6.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8692 -162.3784 -138.1619 3.1384 -7.5065 -6.7782

JOB |

Energies

Energy Value Units
SCF Done: -1334.90117209 Eh
Zero-point correction 0.334732 Eh
Thermal correction to Energy 0.361230 Eh
Thermal correction to Enthalpy 0.362174 Eh
Thermal correction to Gibbs Free Energy 0.277561 Eh
Sum of electronic and zero-point Energies -1334.566440 Eh
Sum of electronic and thermal Energies -1334.539942 Eh
Sum of electronic and thermal Enthalpies -1334.538998 Eh
Sum of electronic and thermal Free Energies -1334.623611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2175 3.7537 -0.4001 6.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3098 -153.5340 -148.6744 -3.9535 4.9039 -13.6610

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