GENERAL INFO

Title: 000110647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88938
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: -612.200437325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3566 -1.3800 1.3060 2.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0263 -64.0183 -70.8899 -1.5341 1.0764 2.1837

JOB |

Energies

Energy Value Units
SCF Done: -612.200437171 Eh
Zero-point correction 0.190321 Eh
Thermal correction to Energy 0.203780 Eh
Thermal correction to Enthalpy 0.204724 Eh
Thermal correction to Gibbs Free Energy 0.147673 Eh
Sum of electronic and zero-point Energies -612.010116 Eh
Sum of electronic and thermal Energies -611.996657 Eh
Sum of electronic and thermal Enthalpies -611.995713 Eh
Sum of electronic and thermal Free Energies -612.052764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2722 1.5063 1.2498 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4436 -64.3096 -70.4459 -1.0034 -0.5358 -2.5575

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