GENERAL INFO

Title: 000252854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.375099101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1735 1.2377 0.2376 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2660 -73.2745 -74.1295 -3.5265 -0.1918 -0.3068

JOB |

Energies

Energy Value Units
SCF Done: -613.375029267 Eh
Zero-point correction 0.212156 Eh
Thermal correction to Energy 0.225186 Eh
Thermal correction to Enthalpy 0.226130 Eh
Thermal correction to Gibbs Free Energy 0.172883 Eh
Sum of electronic and zero-point Energies -613.162873 Eh
Sum of electronic and thermal Energies -613.149844 Eh
Sum of electronic and thermal Enthalpies -613.148899 Eh
Sum of electronic and thermal Free Energies -613.202146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1763 1.2145 -0.3163 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9830 -73.6385 -73.9163 3.2424 -1.2900 0.0690

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