GENERAL INFO

Title: 000090770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -648.050733157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2404 0.4419 1.1980 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1730 -67.5595 -74.3178 9.4534 3.2312 -6.2318

JOB |

Energies

Energy Value Units
SCF Done: -648.050738392 Eh
Zero-point correction 0.164719 Eh
Thermal correction to Energy 0.179260 Eh
Thermal correction to Enthalpy 0.180204 Eh
Thermal correction to Gibbs Free Energy 0.121083 Eh
Sum of electronic and zero-point Energies -647.886019 Eh
Sum of electronic and thermal Energies -647.871478 Eh
Sum of electronic and thermal Enthalpies -647.870534 Eh
Sum of electronic and thermal Free Energies -647.929656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2762 -0.3784 -1.1819 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5989 -67.3833 -74.5724 -8.8374 -3.0100 -6.2096

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