GENERAL INFO

Title: 000287554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.242074047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1391 3.3172 0.5454 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7608 -78.4672 -63.9052 -1.9254 0.1742 2.1531

JOB |

Energies

Energy Value Units
SCF Done: -538.242042638 Eh
Zero-point correction 0.208413 Eh
Thermal correction to Energy 0.220688 Eh
Thermal correction to Enthalpy 0.221633 Eh
Thermal correction to Gibbs Free Energy 0.171231 Eh
Sum of electronic and zero-point Energies -538.033630 Eh
Sum of electronic and thermal Energies -538.021354 Eh
Sum of electronic and thermal Enthalpies -538.020410 Eh
Sum of electronic and thermal Free Energies -538.070812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0665 -3.3018 -0.8393 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7615 -79.0138 -63.6412 1.7309 -0.0782 0.9608

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