GENERAL INFO

Title: 000234792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137934
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: -572.843794912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7554 -4.1030 -2.8953 5.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2352 -65.5401 -64.7208 0.4891 1.7874 -2.2886

JOB |

Energies

Energy Value Units
SCF Done: -572.843773975 Eh
Zero-point correction 0.161087 Eh
Thermal correction to Energy 0.173144 Eh
Thermal correction to Enthalpy 0.174089 Eh
Thermal correction to Gibbs Free Energy 0.121674 Eh
Sum of electronic and zero-point Energies -572.682687 Eh
Sum of electronic and thermal Energies -572.670630 Eh
Sum of electronic and thermal Enthalpies -572.669685 Eh
Sum of electronic and thermal Free Energies -572.722100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5085 3.1944 -3.4354 5.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0806 -65.3422 -65.2127 1.1375 -2.9732 2.5646

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