GENERAL INFO

Title: 000245421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.162844997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9738 0.4169 -0.8863 1.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0406 -71.9144 -67.3526 -3.2158 -2.4532 -3.8928

JOB |

Energies

Energy Value Units
SCF Done: -574.162843229 Eh
Zero-point correction 0.185526 Eh
Thermal correction to Energy 0.198393 Eh
Thermal correction to Enthalpy 0.199337 Eh
Thermal correction to Gibbs Free Energy 0.143620 Eh
Sum of electronic and zero-point Energies -573.977317 Eh
Sum of electronic and thermal Energies -573.964451 Eh
Sum of electronic and thermal Enthalpies -573.963506 Eh
Sum of electronic and thermal Free Energies -574.019223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0064 -0.0507 0.9448 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2264 -73.9654 -65.2882 3.8725 0.4679 -1.3639

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