GENERAL INFO

Title: 000142471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76359
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: -389.110431155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 -1.4328 0.4170 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6161 -63.1632 -54.6214 3.8149 -2.7532 -0.5970

JOB |

Energies

Energy Value Units
SCF Done: -389.110447342 Eh
Zero-point correction 0.222123 Eh
Thermal correction to Energy 0.233968 Eh
Thermal correction to Enthalpy 0.234912 Eh
Thermal correction to Gibbs Free Energy 0.183674 Eh
Sum of electronic and zero-point Energies -388.888324 Eh
Sum of electronic and thermal Energies -388.876479 Eh
Sum of electronic and thermal Enthalpies -388.875535 Eh
Sum of electronic and thermal Free Energies -388.926774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0836 1.4312 -0.4610 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5954 -63.1883 -54.7577 -3.8732 2.9860 -0.3775

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