GENERAL INFO

Title: 000261528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4
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: -572.913535758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5990 -4.0787 -2.6726 4.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8978 -72.7138 -67.7668 -6.9754 0.6012 -2.6053

JOB |

Energies

Energy Value Units
SCF Done: -572.913570065 Eh
Zero-point correction 0.162167 Eh
Thermal correction to Energy 0.173199 Eh
Thermal correction to Enthalpy 0.174143 Eh
Thermal correction to Gibbs Free Energy 0.126209 Eh
Sum of electronic and zero-point Energies -572.751403 Eh
Sum of electronic and thermal Energies -572.740371 Eh
Sum of electronic and thermal Enthalpies -572.739427 Eh
Sum of electronic and thermal Free Energies -572.787361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 -4.1335 2.6342 4.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8360 -74.3114 -67.8334 5.3403 0.4926 2.5831

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