GENERAL INFO

Title: 000106864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86311
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: -574.105486563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6744 -1.6340 -0.6781 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9963 -71.7368 -63.8542 4.1566 -8.3559 -2.7579

JOB |

Energies

Energy Value Units
SCF Done: -574.105427543 Eh
Zero-point correction 0.188610 Eh
Thermal correction to Energy 0.199604 Eh
Thermal correction to Enthalpy 0.200548 Eh
Thermal correction to Gibbs Free Energy 0.151912 Eh
Sum of electronic and zero-point Energies -573.916817 Eh
Sum of electronic and thermal Energies -573.905823 Eh
Sum of electronic and thermal Enthalpies -573.904879 Eh
Sum of electronic and thermal Free Energies -573.953515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6104 1.6827 -0.6165 1.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1509 -72.2150 -64.0248 4.0552 8.9358 1.9353

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