GENERAL INFO

Title: 000252932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -498.951776515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1111 -0.3870 0.3217 1.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1192 -56.3799 -62.1342 -1.9999 1.9991 4.9145

JOB |

Energies

Energy Value Units
SCF Done: -498.951750038 Eh
Zero-point correction 0.179712 Eh
Thermal correction to Energy 0.191655 Eh
Thermal correction to Enthalpy 0.192600 Eh
Thermal correction to Gibbs Free Energy 0.140100 Eh
Sum of electronic and zero-point Energies -498.772038 Eh
Sum of electronic and thermal Energies -498.760095 Eh
Sum of electronic and thermal Enthalpies -498.759150 Eh
Sum of electronic and thermal Free Energies -498.811650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0960 0.1647 -0.5098 1.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4387 -54.9644 -63.5470 2.7529 -2.4438 3.1467

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