GENERAL INFO

Title: 000077404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48059
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: -612.187517182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -1.7853 0.0015 1.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5173 -65.0063 -74.7858 -0.0084 2.0571 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -612.187534635 Eh
Zero-point correction 0.189611 Eh
Thermal correction to Energy 0.203245 Eh
Thermal correction to Enthalpy 0.204189 Eh
Thermal correction to Gibbs Free Energy 0.148986 Eh
Sum of electronic and zero-point Energies -611.997924 Eh
Sum of electronic and thermal Energies -611.984290 Eh
Sum of electronic and thermal Enthalpies -611.983346 Eh
Sum of electronic and thermal Free Energies -612.038549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7852 0.0016 -0.0014 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7284 -66.3191 -74.9840 -0.0095 0.0049 1.5970

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