GENERAL INFO

Title: 000069008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -390.338196529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 -0.0016 1.7262 1.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6394 -59.4763 -62.7032 0.0296 -1.3998 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -390.338189426 Eh
Zero-point correction 0.244931 Eh
Thermal correction to Energy 0.257090 Eh
Thermal correction to Enthalpy 0.258034 Eh
Thermal correction to Gibbs Free Energy 0.207847 Eh
Sum of electronic and zero-point Energies -390.093258 Eh
Sum of electronic and thermal Energies -390.081099 Eh
Sum of electronic and thermal Enthalpies -390.080155 Eh
Sum of electronic and thermal Free Energies -390.130342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4882 0.0105 -1.7239 1.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6082 -59.4763 -62.7263 -0.0303 1.3923 0.0053

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