GENERAL INFO

Title: 000221485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.435315853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3548 -3.6276 -0.1298 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5834 -74.8123 -66.1877 12.0914 0.3931 -0.3230

JOB |

Energies

Energy Value Units
SCF Done: -539.435308903 Eh
Zero-point correction 0.229508 Eh
Thermal correction to Energy 0.243829 Eh
Thermal correction to Enthalpy 0.244774 Eh
Thermal correction to Gibbs Free Energy 0.187273 Eh
Sum of electronic and zero-point Energies -539.205801 Eh
Sum of electronic and thermal Energies -539.191480 Eh
Sum of electronic and thermal Enthalpies -539.190535 Eh
Sum of electronic and thermal Free Energies -539.248036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3296 -3.6392 0.0259 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5100 -75.3204 -66.1760 -12.1725 0.0598 0.0488

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