GENERAL INFO

Title: 000102618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81916
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: -271.342079638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2126 2.1563 -0.2391 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0174 -39.9458 -36.2997 4.6309 -0.4328 0.4223

JOB |

Energies

Energy Value Units
SCF Done: -271.342086817 Eh
Zero-point correction 0.138811 Eh
Thermal correction to Energy 0.146069 Eh
Thermal correction to Enthalpy 0.147013 Eh
Thermal correction to Gibbs Free Energy 0.107993 Eh
Sum of electronic and zero-point Energies -271.203276 Eh
Sum of electronic and thermal Energies -271.196018 Eh
Sum of electronic and thermal Enthalpies -271.195074 Eh
Sum of electronic and thermal Free Energies -271.234094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2641 -2.1230 0.2691 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4255 -39.7449 -36.3311 -4.8061 0.5628 0.5470

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