GENERAL INFO

Title: 000075251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -837.383323493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4885 -96.5489 -92.9039 -25.5630 -0.0022 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -837.383322344 Eh
Zero-point correction 0.187909 Eh
Thermal correction to Energy 0.203507 Eh
Thermal correction to Enthalpy 0.204451 Eh
Thermal correction to Gibbs Free Energy 0.141281 Eh
Sum of electronic and zero-point Energies -837.195413 Eh
Sum of electronic and thermal Energies -837.179815 Eh
Sum of electronic and thermal Enthalpies -837.178871 Eh
Sum of electronic and thermal Free Energies -837.242041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8251 -97.2119 -92.9040 -25.2140 0.0021 0.0014

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