GENERAL INFO

Title: 000014269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2
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: -346.517137919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0249 1.7804 -1.8200 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6526 -41.0631 -42.9305 1.5905 1.4232 1.0293

JOB |

Energies

Energy Value Units
SCF Done: -346.517132349 Eh
Zero-point correction 0.146307 Eh
Thermal correction to Energy 0.153197 Eh
Thermal correction to Enthalpy 0.154141 Eh
Thermal correction to Gibbs Free Energy 0.115831 Eh
Sum of electronic and zero-point Energies -346.370825 Eh
Sum of electronic and thermal Energies -346.363935 Eh
Sum of electronic and thermal Enthalpies -346.362991 Eh
Sum of electronic and thermal Free Energies -346.401301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0189 1.7490 1.8536 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6102 -41.1312 -43.0342 -1.6282 1.5309 -0.9988

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