GENERAL INFO

Title: 000077914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3
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: -538.256335004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 1.4841 0.4697 1.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3156 -75.8131 -64.6325 13.5157 0.1241 0.9074

JOB |

Energies

Energy Value Units
SCF Done: -538.256340422 Eh
Zero-point correction 0.207892 Eh
Thermal correction to Energy 0.221464 Eh
Thermal correction to Enthalpy 0.222408 Eh
Thermal correction to Gibbs Free Energy 0.164100 Eh
Sum of electronic and zero-point Energies -538.048448 Eh
Sum of electronic and thermal Energies -538.034877 Eh
Sum of electronic and thermal Enthalpies -538.033933 Eh
Sum of electronic and thermal Free Energies -538.092240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1801 1.4570 0.5459 1.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2866 -75.8917 -64.5397 13.4359 0.8083 0.2451

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