GENERAL INFO

Title: 000183329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113417
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: -1334.91285313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4492 1.7475 0.5257 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5621 -148.3127 -157.5560 -23.6888 8.1939 7.2233

JOB |

Energies

Energy Value Units
SCF Done: -1334.91288259 Eh
Zero-point correction 0.335081 Eh
Thermal correction to Energy 0.361539 Eh
Thermal correction to Enthalpy 0.362483 Eh
Thermal correction to Gibbs Free Energy 0.277024 Eh
Sum of electronic and zero-point Energies -1334.577801 Eh
Sum of electronic and thermal Energies -1334.551344 Eh
Sum of electronic and thermal Enthalpies -1334.550400 Eh
Sum of electronic and thermal Free Energies -1334.635858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4060 1.8411 -0.2548 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6021 -147.4434 -158.8503 22.0927 13.1062 -4.9137

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