GENERAL INFO

Title: 000140556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72619
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: -389.113717857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 1.2660 -0.6257 1.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0201 -61.7443 -56.6988 -3.2890 -0.3608 0.0635

JOB |

Energies

Energy Value Units
SCF Done: -389.113658983 Eh
Zero-point correction 0.220753 Eh
Thermal correction to Energy 0.232539 Eh
Thermal correction to Enthalpy 0.233483 Eh
Thermal correction to Gibbs Free Energy 0.183985 Eh
Sum of electronic and zero-point Energies -388.892906 Eh
Sum of electronic and thermal Energies -388.881120 Eh
Sum of electronic and thermal Enthalpies -388.880176 Eh
Sum of electronic and thermal Free Energies -388.929674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0261 1.3663 -0.4500 1.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6411 -61.8307 -56.7084 -2.8770 -0.8738 -0.7371

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