GENERAL INFO

Title: 000267768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O4
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: -575.303146631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9899 0.3290 0.1418 1.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9028 -69.7155 -63.6952 -3.6629 7.5571 -2.9835

JOB |

Energies

Energy Value Units
SCF Done: -575.303161723 Eh
Zero-point correction 0.209015 Eh
Thermal correction to Energy 0.221223 Eh
Thermal correction to Enthalpy 0.222167 Eh
Thermal correction to Gibbs Free Energy 0.171614 Eh
Sum of electronic and zero-point Energies -575.094146 Eh
Sum of electronic and thermal Energies -575.081939 Eh
Sum of electronic and thermal Enthalpies -575.080994 Eh
Sum of electronic and thermal Free Energies -575.131547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9848 -0.3498 0.1276 1.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5099 -69.8485 -63.9073 -3.6232 -7.6961 2.7577

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