GENERAL INFO

Title: 000017291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -347.702980233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2269 2.0649 -2.1896 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6458 -43.0582 -44.9336 -7.0853 2.1295 0.6006

JOB |

Energies

Energy Value Units
SCF Done: -347.702961088 Eh
Zero-point correction 0.165337 Eh
Thermal correction to Energy 0.174831 Eh
Thermal correction to Enthalpy 0.175775 Eh
Thermal correction to Gibbs Free Energy 0.130956 Eh
Sum of electronic and zero-point Energies -347.537624 Eh
Sum of electronic and thermal Energies -347.528130 Eh
Sum of electronic and thermal Enthalpies -347.527186 Eh
Sum of electronic and thermal Free Energies -347.572005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2359 1.9404 2.2921 3.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9332 -42.9154 -45.0866 7.0567 2.5599 -0.6071

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