GENERAL INFO

Title: 000008284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5408
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: -426.212337267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2343 -1.3888 1.4039 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1641 -59.2106 -55.8167 -5.9167 -1.3786 3.4263

JOB |

Energies

Energy Value Units
SCF Done: -426.212297754 Eh
Zero-point correction 0.222107 Eh
Thermal correction to Energy 0.233952 Eh
Thermal correction to Enthalpy 0.234896 Eh
Thermal correction to Gibbs Free Energy 0.185468 Eh
Sum of electronic and zero-point Energies -425.990191 Eh
Sum of electronic and thermal Energies -425.978346 Eh
Sum of electronic and thermal Enthalpies -425.977402 Eh
Sum of electronic and thermal Free Energies -426.026830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 1.3548 1.4178 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3094 -60.0940 -55.9400 -5.7213 1.5719 -3.4188

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