GENERAL INFO

Title: 000168671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.946750860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0095 0.4610 -2.3307 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3009 -53.8216 -60.0875 4.9068 5.0928 -0.9813

JOB |

Energies

Energy Value Units
SCF Done: -498.946754129 Eh
Zero-point correction 0.179037 Eh
Thermal correction to Energy 0.191439 Eh
Thermal correction to Enthalpy 0.192384 Eh
Thermal correction to Gibbs Free Energy 0.137106 Eh
Sum of electronic and zero-point Energies -498.767717 Eh
Sum of electronic and thermal Energies -498.755315 Eh
Sum of electronic and thermal Enthalpies -498.754370 Eh
Sum of electronic and thermal Free Energies -498.809648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0298 -0.2947 -2.3401 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1207 -54.1668 -59.9029 5.3727 -4.7703 1.3792

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