GENERAL INFO

Title: 000281854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191658
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: -612.176144553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 -3.9625 -0.1349 4.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3113 -73.6387 -72.8438 11.1354 3.9406 2.4844

JOB |

Energies

Energy Value Units
SCF Done: -612.176123026 Eh
Zero-point correction 0.193709 Eh
Thermal correction to Energy 0.205055 Eh
Thermal correction to Enthalpy 0.205999 Eh
Thermal correction to Gibbs Free Energy 0.156548 Eh
Sum of electronic and zero-point Energies -611.982414 Eh
Sum of electronic and thermal Energies -611.971068 Eh
Sum of electronic and thermal Enthalpies -611.970124 Eh
Sum of electronic and thermal Free Energies -612.019575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3338 3.9833 0.3234 4.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7935 -74.7233 -73.4806 10.6684 -2.7327 -2.5634

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