GENERAL INFO

Title: 000078130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53341
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: -271.352562449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0808 0.4542 0.5614 2.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7918 -35.0632 -37.0143 -1.0615 -1.5130 0.4239

JOB |

Energies

Energy Value Units
SCF Done: -271.352556260 Eh
Zero-point correction 0.140707 Eh
Thermal correction to Energy 0.147419 Eh
Thermal correction to Enthalpy 0.148363 Eh
Thermal correction to Gibbs Free Energy 0.110240 Eh
Sum of electronic and zero-point Energies -271.211849 Eh
Sum of electronic and thermal Energies -271.205137 Eh
Sum of electronic and thermal Enthalpies -271.204193 Eh
Sum of electronic and thermal Free Energies -271.242316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0523 -0.4949 0.6275 2.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4874 -35.1416 -37.1480 -1.3377 1.8652 -0.3402

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