GENERAL INFO

Title: 000011732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -272.582267248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4259 0.0711 1.2265 1.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1112 -39.0950 -40.5371 2.6743 0.6235 -0.1993

JOB |

Energies

Energy Value Units
SCF Done: -272.582256095 Eh
Zero-point correction 0.160891 Eh
Thermal correction to Energy 0.169196 Eh
Thermal correction to Enthalpy 0.170140 Eh
Thermal correction to Gibbs Free Energy 0.129299 Eh
Sum of electronic and zero-point Energies -272.421365 Eh
Sum of electronic and thermal Energies -272.413061 Eh
Sum of electronic and thermal Enthalpies -272.412116 Eh
Sum of electronic and thermal Free Energies -272.452957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4379 0.0143 -1.2143 1.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2366 -39.0031 -40.4738 -2.7167 0.7201 0.1341

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