GENERAL INFO

Title: 000219303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O5
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: -648.098747518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9333 1.1722 -0.2301 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3992 -75.3429 -64.7239 -2.1844 -3.2968 -7.6397

JOB |

Energies

Energy Value Units
SCF Done: -648.098773516 Eh
Zero-point correction 0.169714 Eh
Thermal correction to Energy 0.181176 Eh
Thermal correction to Enthalpy 0.182120 Eh
Thermal correction to Gibbs Free Energy 0.132111 Eh
Sum of electronic and zero-point Energies -647.929059 Eh
Sum of electronic and thermal Energies -647.917597 Eh
Sum of electronic and thermal Enthalpies -647.916653 Eh
Sum of electronic and thermal Free Energies -647.966662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 1.1624 0.1655 2.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1458 -73.8635 -66.4419 1.5919 -3.4594 8.6036

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