GENERAL INFO

Title: 000078951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51774
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: -574.082582428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2520 -0.0002 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0427 -68.3217 -67.0067 -0.0005 6.7700 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -574.082608758 Eh
Zero-point correction 0.190852 Eh
Thermal correction to Energy 0.200317 Eh
Thermal correction to Enthalpy 0.201261 Eh
Thermal correction to Gibbs Free Energy 0.156555 Eh
Sum of electronic and zero-point Energies -573.891757 Eh
Sum of electronic and thermal Energies -573.882292 Eh
Sum of electronic and thermal Enthalpies -573.881347 Eh
Sum of electronic and thermal Free Energies -573.926054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2520 0.0000 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8363 -68.4144 -67.2128 0.0000 -6.7523 0.0000

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