GENERAL INFO

Title: 000137701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70795
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: -271.346224201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4383 1.5240 0.4986 2.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8146 -35.6601 -37.5318 -2.7254 -1.0257 -1.7893

JOB |

Energies

Energy Value Units
SCF Done: -271.346222220 Eh
Zero-point correction 0.139150 Eh
Thermal correction to Energy 0.146378 Eh
Thermal correction to Enthalpy 0.147323 Eh
Thermal correction to Gibbs Free Energy 0.108473 Eh
Sum of electronic and zero-point Energies -271.207072 Eh
Sum of electronic and thermal Energies -271.199844 Eh
Sum of electronic and thermal Enthalpies -271.198900 Eh
Sum of electronic and thermal Free Energies -271.237750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 1.5644 -0.8301 2.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8452 -35.9652 -38.2468 3.3124 -1.4404 1.6052

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