GENERAL INFO

Title: 000014106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9548
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: -612.229367801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5530 3.0278 -0.6468 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2835 -80.7708 -64.8316 -1.4500 1.2285 2.0285

JOB |

Energies

Energy Value Units
SCF Done: -612.229394798 Eh
Zero-point correction 0.194379 Eh
Thermal correction to Energy 0.206036 Eh
Thermal correction to Enthalpy 0.206981 Eh
Thermal correction to Gibbs Free Energy 0.154714 Eh
Sum of electronic and zero-point Energies -612.035016 Eh
Sum of electronic and thermal Energies -612.023358 Eh
Sum of electronic and thermal Enthalpies -612.022414 Eh
Sum of electronic and thermal Free Energies -612.074681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5276 2.8115 1.3075 3.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2408 -79.2036 -66.5092 0.9995 1.4634 -5.3117

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