GENERAL INFO

Title: 000001028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1181
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: -837.349313160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9481 0.0068 -2.4750 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5417 -86.5713 -87.7546 1.3856 7.8061 2.0145

JOB |

Energies

Energy Value Units
SCF Done: -837.349347307 Eh
Zero-point correction 0.185747 Eh
Thermal correction to Energy 0.201619 Eh
Thermal correction to Enthalpy 0.202563 Eh
Thermal correction to Gibbs Free Energy 0.140571 Eh
Sum of electronic and zero-point Energies -837.163600 Eh
Sum of electronic and thermal Energies -837.147728 Eh
Sum of electronic and thermal Enthalpies -837.146784 Eh
Sum of electronic and thermal Free Energies -837.208777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9330 -0.1806 2.4856 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6802 -86.5491 -87.8396 -0.9642 -7.8539 2.3947

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