GENERAL INFO

Title: 000103608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 6
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: -1068.10720582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6159 2.7033 0.0610 4.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8372 -122.5475 -135.1976 13.5543 10.8583 -0.3747

JOB |

Energies

Energy Value Units
SCF Done: -1068.10724501 Eh
Zero-point correction 0.265550 Eh
Thermal correction to Energy 0.285918 Eh
Thermal correction to Enthalpy 0.286862 Eh
Thermal correction to Gibbs Free Energy 0.215357 Eh
Sum of electronic and zero-point Energies -1067.841695 Eh
Sum of electronic and thermal Energies -1067.821327 Eh
Sum of electronic and thermal Enthalpies -1067.820383 Eh
Sum of electronic and thermal Free Energies -1067.891888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7652 2.2996 0.9587 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0698 -122.0829 -133.4127 -19.4106 5.9680 3.5156

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