GENERAL INFO

Title: 000139664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74276
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: -347.651856769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1981 -0.0727 1.1230 1.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8823 -39.0389 -44.6668 1.9078 -1.4969 -1.3097

JOB |

Energies

Energy Value Units
SCF Done: -347.651849742 Eh
Zero-point correction 0.163734 Eh
Thermal correction to Energy 0.173608 Eh
Thermal correction to Enthalpy 0.174552 Eh
Thermal correction to Gibbs Free Energy 0.128892 Eh
Sum of electronic and zero-point Energies -347.488115 Eh
Sum of electronic and thermal Energies -347.478242 Eh
Sum of electronic and thermal Enthalpies -347.477298 Eh
Sum of electronic and thermal Free Energies -347.522958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1740 -0.1111 1.1451 1.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8197 -38.9606 -44.8770 1.9783 -1.5357 -1.0847

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