GENERAL INFO

Title: 000070164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -763.424786568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4043 1.5469 1.1196 2.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6417 -77.2668 -88.4608 10.7297 3.5427 -2.7446

JOB |

Energies

Energy Value Units
SCF Done: -763.424781473 Eh
Zero-point correction 0.206036 Eh
Thermal correction to Energy 0.221991 Eh
Thermal correction to Enthalpy 0.222935 Eh
Thermal correction to Gibbs Free Energy 0.162107 Eh
Sum of electronic and zero-point Energies -763.218745 Eh
Sum of electronic and thermal Energies -763.202790 Eh
Sum of electronic and thermal Enthalpies -763.201846 Eh
Sum of electronic and thermal Free Energies -763.262674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4469 1.5724 1.0262 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4640 -76.5325 -89.1150 10.6575 2.7579 -3.3881

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