GENERAL INFO

Title: 000078900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51811
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: -612.188304965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1068 0.0637 0.0618 0.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0953 -80.2436 -70.9248 7.1823 -1.3887 1.5627

JOB |

Energies

Energy Value Units
SCF Done: -612.188348058 Eh
Zero-point correction 0.189352 Eh
Thermal correction to Energy 0.203222 Eh
Thermal correction to Enthalpy 0.204166 Eh
Thermal correction to Gibbs Free Energy 0.145092 Eh
Sum of electronic and zero-point Energies -611.998996 Eh
Sum of electronic and thermal Energies -611.985126 Eh
Sum of electronic and thermal Enthalpies -611.984182 Eh
Sum of electronic and thermal Free Energies -612.043256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 -0.0530 0.0694 0.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1376 -80.4633 -70.6722 7.3543 0.0892 -0.1663

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