GENERAL INFO

Title: 000068185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -574.157932180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0024 -3.0343 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8739 -65.5137 -74.1257 -2.0687 0.0059 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -574.157901916 Eh
Zero-point correction 0.184588 Eh
Thermal correction to Energy 0.197343 Eh
Thermal correction to Enthalpy 0.198287 Eh
Thermal correction to Gibbs Free Energy 0.145547 Eh
Sum of electronic and zero-point Energies -573.973314 Eh
Sum of electronic and thermal Energies -573.960559 Eh
Sum of electronic and thermal Enthalpies -573.959615 Eh
Sum of electronic and thermal Free Energies -574.012355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.0059 -3.0344 3.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1624 -57.2266 -74.2390 5.6618 -0.0062 0.0406

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