GENERAL INFO

Title: 000133778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -724.185108055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1979 -1.3018 -1.5802 2.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4448 -77.1995 -78.1768 -4.4242 15.5096 -4.2305

JOB |

Energies

Energy Value Units
SCF Done: -724.185084387 Eh
Zero-point correction 0.178677 Eh
Thermal correction to Energy 0.192440 Eh
Thermal correction to Enthalpy 0.193385 Eh
Thermal correction to Gibbs Free Energy 0.136672 Eh
Sum of electronic and zero-point Energies -724.006407 Eh
Sum of electronic and thermal Energies -723.992644 Eh
Sum of electronic and thermal Enthalpies -723.991700 Eh
Sum of electronic and thermal Free Energies -724.048412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1087 0.5209 2.0313 2.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6574 -74.4442 -82.5557 10.7395 -12.1841 -1.7449

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