GENERAL INFO

Title: 000012256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6511
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: -272.575792081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 1.1687 1.0123 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1392 -39.7560 -39.1902 0.6807 0.2729 -0.3672

JOB |

Energies

Energy Value Units
SCF Done: -272.575793534 Eh
Zero-point correction 0.160974 Eh
Thermal correction to Energy 0.169362 Eh
Thermal correction to Enthalpy 0.170306 Eh
Thermal correction to Gibbs Free Energy 0.128525 Eh
Sum of electronic and zero-point Energies -272.414820 Eh
Sum of electronic and thermal Energies -272.406432 Eh
Sum of electronic and thermal Enthalpies -272.405487 Eh
Sum of electronic and thermal Free Energies -272.447269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2203 1.1977 0.9680 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2140 -39.8159 -39.1204 0.8825 0.1966 -0.3620

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