GENERAL INFO

Title: 000221168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O
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: -389.144126438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 2.8809 -0.4214 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1984 -63.3223 -56.4053 -0.3891 -0.3282 1.1325

JOB |

Energies

Energy Value Units
SCF Done: -389.144105370 Eh
Zero-point correction 0.221006 Eh
Thermal correction to Energy 0.233138 Eh
Thermal correction to Enthalpy 0.234082 Eh
Thermal correction to Gibbs Free Energy 0.182474 Eh
Sum of electronic and zero-point Energies -388.923099 Eh
Sum of electronic and thermal Energies -388.910967 Eh
Sum of electronic and thermal Enthalpies -388.910023 Eh
Sum of electronic and thermal Free Energies -388.961631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2617 -2.9140 0.1514 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2067 -63.6935 -56.2498 -0.5370 0.3935 0.3810

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