GENERAL INFO

Title: 000274392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169922
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: -612.173344987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8155 0.5031 -2.4701 2.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2265 -71.7997 -74.2426 10.4030 5.9229 1.4263

JOB |

Energies

Energy Value Units
SCF Done: -612.173311876 Eh
Zero-point correction 0.189668 Eh
Thermal correction to Energy 0.203422 Eh
Thermal correction to Enthalpy 0.204366 Eh
Thermal correction to Gibbs Free Energy 0.145854 Eh
Sum of electronic and zero-point Energies -611.983644 Eh
Sum of electronic and thermal Energies -611.969890 Eh
Sum of electronic and thermal Enthalpies -611.968946 Eh
Sum of electronic and thermal Free Energies -612.027458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5063 1.9677 -1.7003 2.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8966 -72.7461 -74.9414 5.1521 8.8651 0.8787

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