GENERAL INFO

Title: 000288574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184041
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: -648.077665180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 2.8168 3.5900 4.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1873 -73.6953 -72.2846 -3.2191 -2.5347 -3.5617

JOB |

Energies

Energy Value Units
SCF Done: -648.077636010 Eh
Zero-point correction 0.170097 Eh
Thermal correction to Energy 0.180931 Eh
Thermal correction to Enthalpy 0.181875 Eh
Thermal correction to Gibbs Free Energy 0.134618 Eh
Sum of electronic and zero-point Energies -647.907539 Eh
Sum of electronic and thermal Energies -647.896705 Eh
Sum of electronic and thermal Enthalpies -647.895761 Eh
Sum of electronic and thermal Free Energies -647.943018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7051 2.6292 3.8343 4.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6810 -73.2466 -72.9755 -3.0998 -2.3706 -3.6444

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