GENERAL INFO

Title: 000134035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68032
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: -1334.97668095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4680 0.4454 1.9002 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6512 -150.6591 -161.1866 -4.8028 7.6989 2.0230

JOB |

Energies

Energy Value Units
SCF Done: -1334.97666102 Eh
Zero-point correction 0.339229 Eh
Thermal correction to Energy 0.363703 Eh
Thermal correction to Enthalpy 0.364647 Eh
Thermal correction to Gibbs Free Energy 0.281610 Eh
Sum of electronic and zero-point Energies -1334.637432 Eh
Sum of electronic and thermal Energies -1334.612958 Eh
Sum of electronic and thermal Enthalpies -1334.612014 Eh
Sum of electronic and thermal Free Energies -1334.695051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4796 -0.4931 -1.8793 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8619 -153.8527 -157.7462 9.1921 3.5014 -5.3391

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