GENERAL INFO

Title: 000144353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.007612383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 -0.5394 3.2788 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2381 -58.5634 -63.3839 2.3369 -4.6494 2.5653

JOB |

Energies

Energy Value Units
SCF Done: -463.007565679 Eh
Zero-point correction 0.209830 Eh
Thermal correction to Energy 0.218771 Eh
Thermal correction to Enthalpy 0.219716 Eh
Thermal correction to Gibbs Free Energy 0.176640 Eh
Sum of electronic and zero-point Energies -462.797735 Eh
Sum of electronic and thermal Energies -462.788794 Eh
Sum of electronic and thermal Enthalpies -462.787850 Eh
Sum of electronic and thermal Free Energies -462.830926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 0.6422 3.3070 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5285 -59.1224 -63.7004 2.5207 4.3720 -3.1813

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