GENERAL INFO

Title: 000226293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146776
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: -539.448380405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2913 -0.4588 -2.2444 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8382 -66.5655 -71.3366 -0.0996 0.7789 3.0519

JOB |

Energies

Energy Value Units
SCF Done: -539.448325891 Eh
Zero-point correction 0.229875 Eh
Thermal correction to Energy 0.243512 Eh
Thermal correction to Enthalpy 0.244456 Eh
Thermal correction to Gibbs Free Energy 0.191346 Eh
Sum of electronic and zero-point Energies -539.218451 Eh
Sum of electronic and thermal Energies -539.204814 Eh
Sum of electronic and thermal Enthalpies -539.203870 Eh
Sum of electronic and thermal Free Energies -539.256979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 -0.0326 -2.2697 2.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7669 -68.0371 -69.7667 -0.0455 -0.6381 -3.8579

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