GENERAL INFO

Title: 000012235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 1
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: -351.087113067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4720 -0.9223 -0.9770 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5753 -53.3332 -53.5139 -1.6562 0.5334 -1.2147

JOB |

Energies

Energy Value Units
SCF Done: -351.087106775 Eh
Zero-point correction 0.215833 Eh
Thermal correction to Energy 0.226816 Eh
Thermal correction to Enthalpy 0.227760 Eh
Thermal correction to Gibbs Free Energy 0.180179 Eh
Sum of electronic and zero-point Energies -350.871273 Eh
Sum of electronic and thermal Energies -350.860291 Eh
Sum of electronic and thermal Enthalpies -350.859347 Eh
Sum of electronic and thermal Free Energies -350.906928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4672 -0.8922 1.0117 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6532 -53.2336 -53.5532 1.6720 0.5179 1.2038

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