GENERAL INFO

Title: 000013557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9944
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: -271.357062347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4708 1.1035 -1.3119 2.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7773 -39.5419 -37.1081 0.2863 -0.5102 -1.0506

JOB |

Energies

Energy Value Units
SCF Done: -271.357069547 Eh
Zero-point correction 0.137719 Eh
Thermal correction to Energy 0.145553 Eh
Thermal correction to Enthalpy 0.146498 Eh
Thermal correction to Gibbs Free Energy 0.105990 Eh
Sum of electronic and zero-point Energies -271.219351 Eh
Sum of electronic and thermal Energies -271.211516 Eh
Sum of electronic and thermal Enthalpies -271.210572 Eh
Sum of electronic and thermal Free Energies -271.251079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5341 1.1253 1.2177 2.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0479 -39.3501 -37.2925 -0.8298 -0.3502 1.2807

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