GENERAL INFO

Title: 000006276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3768
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: -272.577516768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7439 0.2523 -1.3392 2.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4836 -38.4536 -37.6956 1.2876 -4.9046 -1.4769

JOB |

Energies

Energy Value Units
SCF Done: -272.577510773 Eh
Zero-point correction 0.162129 Eh
Thermal correction to Energy 0.170451 Eh
Thermal correction to Enthalpy 0.171395 Eh
Thermal correction to Gibbs Free Energy 0.129490 Eh
Sum of electronic and zero-point Energies -272.415382 Eh
Sum of electronic and thermal Energies -272.407060 Eh
Sum of electronic and thermal Enthalpies -272.406116 Eh
Sum of electronic and thermal Free Energies -272.448021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7326 -0.3328 1.3362 2.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4272 -38.3235 -37.9523 -1.6190 4.9520 -1.4593

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