GENERAL INFO

Title: 000001653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/762
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: -648.076152202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4105 0.5702 0.7831 1.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0037 -80.7055 -68.1337 -2.3522 3.0100 3.4475

JOB |

Energies

Energy Value Units
SCF Done: -648.076169970 Eh
Zero-point correction 0.169003 Eh
Thermal correction to Energy 0.180770 Eh
Thermal correction to Enthalpy 0.181714 Eh
Thermal correction to Gibbs Free Energy 0.131038 Eh
Sum of electronic and zero-point Energies -647.907167 Eh
Sum of electronic and thermal Energies -647.895400 Eh
Sum of electronic and thermal Enthalpies -647.894456 Eh
Sum of electronic and thermal Free Energies -647.945132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 0.4428 0.8436 1.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7063 -81.5640 -67.5070 -1.3916 2.5679 2.1211

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