GENERAL INFO

Title: 000243418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147710
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: -648.088788246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0727 -1.5371 0.0825 1.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1687 -65.0685 -78.3739 0.3388 6.9411 -0.3638

JOB |

Energies

Energy Value Units
SCF Done: -648.088818593 Eh
Zero-point correction 0.164807 Eh
Thermal correction to Energy 0.178706 Eh
Thermal correction to Enthalpy 0.179651 Eh
Thermal correction to Gibbs Free Energy 0.120961 Eh
Sum of electronic and zero-point Energies -647.924012 Eh
Sum of electronic and thermal Energies -647.910112 Eh
Sum of electronic and thermal Enthalpies -647.909168 Eh
Sum of electronic and thermal Free Energies -647.967857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0773 0.8947 1.2527 1.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5813 -73.2589 -69.6112 6.1506 -4.4584 6.2760

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