GENERAL INFO

Title: 000244661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149062
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: -498.957067149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 2.8252 -1.3803 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7665 -62.2858 -61.6372 0.7165 -2.6511 0.1890

JOB |

Energies

Energy Value Units
SCF Done: -498.957060641 Eh
Zero-point correction 0.179601 Eh
Thermal correction to Energy 0.191419 Eh
Thermal correction to Enthalpy 0.192364 Eh
Thermal correction to Gibbs Free Energy 0.141569 Eh
Sum of electronic and zero-point Energies -498.777460 Eh
Sum of electronic and thermal Energies -498.765641 Eh
Sum of electronic and thermal Enthalpies -498.764697 Eh
Sum of electronic and thermal Free Energies -498.815492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 -1.3364 -2.8560 3.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7778 -62.5470 -63.3468 -0.6625 2.6420 -1.3133

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