GENERAL INFO

Title: 000298239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O5
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: -688.495729741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0625 -4.6302 0.3293 4.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3009 -77.9568 -81.7186 1.2451 -5.6482 -0.4047

JOB |

Energies

Energy Value Units
SCF Done: -688.495716598 Eh
Zero-point correction 0.218799 Eh
Thermal correction to Energy 0.232568 Eh
Thermal correction to Enthalpy 0.233512 Eh
Thermal correction to Gibbs Free Energy 0.178369 Eh
Sum of electronic and zero-point Energies -688.276918 Eh
Sum of electronic and thermal Energies -688.263149 Eh
Sum of electronic and thermal Enthalpies -688.262205 Eh
Sum of electronic and thermal Free Energies -688.317348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9839 4.0981 1.3953 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8746 -76.9920 -79.1218 -1.9743 4.5170 3.9711

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