GENERAL INFO

Title: 000137657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 4
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: -612.174170113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 0.8213 0.1422 0.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1005 -60.9901 -79.8883 -1.2634 7.4365 2.5319

JOB |

Energies

Energy Value Units
SCF Done: -612.174171938 Eh
Zero-point correction 0.191303 Eh
Thermal correction to Energy 0.204715 Eh
Thermal correction to Enthalpy 0.205660 Eh
Thermal correction to Gibbs Free Energy 0.148355 Eh
Sum of electronic and zero-point Energies -611.982869 Eh
Sum of electronic and thermal Energies -611.969456 Eh
Sum of electronic and thermal Enthalpies -611.968512 Eh
Sum of electronic and thermal Free Energies -612.025817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 -0.8394 -0.0009 0.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3321 -60.7358 -79.9717 0.0313 -7.8638 0.0376

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