GENERAL INFO

Title: 000140758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.224979540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0720 -0.0197 0.3347 0.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0136 -64.2436 -54.5072 6.2876 -0.9666 -1.1333

JOB |

Energies

Energy Value Units
SCF Done: -426.224981899 Eh
Zero-point correction 0.220927 Eh
Thermal correction to Energy 0.233116 Eh
Thermal correction to Enthalpy 0.234060 Eh
Thermal correction to Gibbs Free Energy 0.182409 Eh
Sum of electronic and zero-point Energies -426.004055 Eh
Sum of electronic and thermal Energies -425.991866 Eh
Sum of electronic and thermal Enthalpies -425.990921 Eh
Sum of electronic and thermal Free Energies -426.042573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 0.0663 -0.3288 0.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8702 -63.8699 -55.0141 -6.2387 0.0933 -2.4603

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