GENERAL INFO

Title: 000023352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16123
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: -271.348773922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6621 0.0555 -0.0004 2.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6234 -37.2475 -35.1476 0.0754 -0.0012 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -271.348774383 Eh
Zero-point correction 0.139524 Eh
Thermal correction to Energy 0.146462 Eh
Thermal correction to Enthalpy 0.147406 Eh
Thermal correction to Gibbs Free Energy 0.108885 Eh
Sum of electronic and zero-point Energies -271.209250 Eh
Sum of electronic and thermal Energies -271.202312 Eh
Sum of electronic and thermal Enthalpies -271.201368 Eh
Sum of electronic and thermal Free Energies -271.239890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 -0.0473 0.0000 2.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8601 -37.2475 -35.1476 -0.0644 0.0001 0.0000

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