GENERAL INFO

Title: 000111206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -271.352795767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 1.5765 1.0770 1.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4026 -37.3944 -39.3756 -1.2877 -1.9477 -0.5549

JOB |

Energies

Energy Value Units
SCF Done: -271.352791651 Eh
Zero-point correction 0.137656 Eh
Thermal correction to Energy 0.145769 Eh
Thermal correction to Enthalpy 0.146713 Eh
Thermal correction to Gibbs Free Energy 0.105626 Eh
Sum of electronic and zero-point Energies -271.215136 Eh
Sum of electronic and thermal Energies -271.207023 Eh
Sum of electronic and thermal Enthalpies -271.206078 Eh
Sum of electronic and thermal Free Energies -271.247166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5285 1.6115 0.9858 1.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1661 -37.5844 -39.7341 -1.2486 -1.4140 -0.9315

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