GENERAL INFO

Title: 000087714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55687
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: -271.344246843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0661 1.3206 -0.9360 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1960 -39.1416 -37.0788 -2.5884 0.9953 0.5149

JOB |

Energies

Energy Value Units
SCF Done: -271.344249093 Eh
Zero-point correction 0.140374 Eh
Thermal correction to Energy 0.147091 Eh
Thermal correction to Enthalpy 0.148036 Eh
Thermal correction to Gibbs Free Energy 0.109979 Eh
Sum of electronic and zero-point Energies -271.203875 Eh
Sum of electronic and thermal Energies -271.197158 Eh
Sum of electronic and thermal Enthalpies -271.196213 Eh
Sum of electronic and thermal Free Energies -271.234270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 1.3250 0.9312 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1005 -39.3009 -37.1278 2.4746 0.9408 -0.5876

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