GENERAL INFO

Title: 000151138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99462
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: -499.006467136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 0.1131 2.1698 2.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3461 -62.8711 -59.5682 7.6018 -5.3172 -1.8532

JOB |

Energies

Energy Value Units
SCF Done: -499.006590190 Eh
Zero-point correction 0.184627 Eh
Thermal correction to Energy 0.194479 Eh
Thermal correction to Enthalpy 0.195423 Eh
Thermal correction to Gibbs Free Energy 0.149167 Eh
Sum of electronic and zero-point Energies -498.821963 Eh
Sum of electronic and thermal Energies -498.812112 Eh
Sum of electronic and thermal Enthalpies -498.811167 Eh
Sum of electronic and thermal Free Energies -498.857423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3034 -0.0136 2.1776 2.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9801 -62.8436 -59.8823 7.8487 -4.7840 -1.8639

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