GENERAL INFO

Title: 000084949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -987.686665262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.6382 -0.0001 0.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5590 -98.1734 -112.4958 -0.0076 4.6814 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -987.686667154 Eh
Zero-point correction 0.194354 Eh
Thermal correction to Energy 0.213202 Eh
Thermal correction to Enthalpy 0.214146 Eh
Thermal correction to Gibbs Free Energy 0.141585 Eh
Sum of electronic and zero-point Energies -987.492314 Eh
Sum of electronic and thermal Energies -987.473466 Eh
Sum of electronic and thermal Enthalpies -987.472521 Eh
Sum of electronic and thermal Free Energies -987.545082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.6382 0.0000 0.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4928 -98.1816 -112.5619 -0.0091 -4.4865 0.0025

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