GENERAL INFO

Title: 000092085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 5
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: -725.384393095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9871 -0.2646 2.7649 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5886 -73.1811 -83.4609 6.9949 -4.2190 3.6529

JOB |

Energies

Energy Value Units
SCF Done: -725.384376886 Eh
Zero-point correction 0.196563 Eh
Thermal correction to Energy 0.213083 Eh
Thermal correction to Enthalpy 0.214027 Eh
Thermal correction to Gibbs Free Energy 0.149779 Eh
Sum of electronic and zero-point Energies -725.187814 Eh
Sum of electronic and thermal Energies -725.171294 Eh
Sum of electronic and thermal Enthalpies -725.170350 Eh
Sum of electronic and thermal Free Energies -725.234598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9492 -1.0922 -2.6104 4.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0654 -72.6584 -82.5686 -4.0437 -4.4633 -4.3859

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