GENERAL INFO

Title: 000260514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O8
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: -986.465207483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 -2.2300 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9086 -113.5210 -111.3810 17.5731 -0.0010 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -986.465208817 Eh
Zero-point correction 0.170342 Eh
Thermal correction to Energy 0.188635 Eh
Thermal correction to Enthalpy 0.189579 Eh
Thermal correction to Gibbs Free Energy 0.122813 Eh
Sum of electronic and zero-point Energies -986.294867 Eh
Sum of electronic and thermal Energies -986.276574 Eh
Sum of electronic and thermal Enthalpies -986.275629 Eh
Sum of electronic and thermal Free Energies -986.342395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -2.2300 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9023 -111.5251 -110.8546 20.1950 0.0025 0.0017

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