GENERAL INFO

Title: 000007822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -389.144998110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2244 -2.4462 1.4614 2.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2530 -59.3875 -58.0609 -3.3864 2.7190 2.0978

JOB |

Energies

Energy Value Units
SCF Done: -389.144997385 Eh
Zero-point correction 0.221702 Eh
Thermal correction to Energy 0.233695 Eh
Thermal correction to Enthalpy 0.234639 Eh
Thermal correction to Gibbs Free Energy 0.183034 Eh
Sum of electronic and zero-point Energies -388.923295 Eh
Sum of electronic and thermal Energies -388.911303 Eh
Sum of electronic and thermal Enthalpies -388.910359 Eh
Sum of electronic and thermal Free Energies -388.961964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 -2.1937 1.8225 2.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1785 -58.6252 -58.9790 -2.9698 3.2593 2.3160

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