GENERAL INFO

Title: 000154546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97605
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: -725.353696646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 5.1476 -2.1433 5.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9851 -87.5293 -88.4644 -5.8939 -6.0284 -6.0464

JOB |

Energies

Energy Value Units
SCF Done: -725.353734292 Eh
Zero-point correction 0.199099 Eh
Thermal correction to Energy 0.214185 Eh
Thermal correction to Enthalpy 0.215129 Eh
Thermal correction to Gibbs Free Energy 0.155942 Eh
Sum of electronic and zero-point Energies -725.154636 Eh
Sum of electronic and thermal Energies -725.139549 Eh
Sum of electronic and thermal Enthalpies -725.138605 Eh
Sum of electronic and thermal Free Energies -725.197793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7179 4.7655 -2.8178 5.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4934 -91.2317 -87.6732 -3.8221 -3.7642 -5.9088

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