GENERAL INFO

Title: 000232887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
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: -612.221749433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8835 1.0247 -1.2996 1.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2840 -68.6833 -71.3402 -3.3161 0.1115 1.4731

JOB |

Energies

Energy Value Units
SCF Done: -612.221740753 Eh
Zero-point correction 0.192874 Eh
Thermal correction to Energy 0.205142 Eh
Thermal correction to Enthalpy 0.206086 Eh
Thermal correction to Gibbs Free Energy 0.153419 Eh
Sum of electronic and zero-point Energies -612.028867 Eh
Sum of electronic and thermal Energies -612.016599 Eh
Sum of electronic and thermal Enthalpies -612.015654 Eh
Sum of electronic and thermal Free Energies -612.068322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6612 -1.1998 -1.2814 1.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1950 -69.8348 -71.1577 -3.4775 0.3028 -1.5884

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