GENERAL INFO

Title: 000151662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -686.144103718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9347 2.8968 -0.4788 3.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3324 -87.8888 -74.6778 -2.7244 3.5154 -0.9853

JOB |

Energies

Energy Value Units
SCF Done: -686.144112998 Eh
Zero-point correction 0.170490 Eh
Thermal correction to Energy 0.184625 Eh
Thermal correction to Enthalpy 0.185569 Eh
Thermal correction to Gibbs Free Energy 0.129204 Eh
Sum of electronic and zero-point Energies -685.973623 Eh
Sum of electronic and thermal Energies -685.959488 Eh
Sum of electronic and thermal Enthalpies -685.958544 Eh
Sum of electronic and thermal Free Energies -686.014909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0041 2.8561 -0.4348 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1532 -88.2266 -74.8359 -1.8995 2.9434 -0.8465

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