GENERAL INFO

Title: 000135961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70027
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: -347.646103907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 0.0845 0.8706 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3912 -45.7019 -43.5466 1.7997 4.2099 0.1926

JOB |

Energies

Energy Value Units
SCF Done: -347.646106030 Eh
Zero-point correction 0.164361 Eh
Thermal correction to Energy 0.174393 Eh
Thermal correction to Enthalpy 0.175337 Eh
Thermal correction to Gibbs Free Energy 0.128512 Eh
Sum of electronic and zero-point Energies -347.481745 Eh
Sum of electronic and thermal Energies -347.471713 Eh
Sum of electronic and thermal Enthalpies -347.470769 Eh
Sum of electronic and thermal Free Energies -347.517594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0179 0.0951 0.8983 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2321 -45.6342 -43.8971 1.9159 4.1871 0.2790

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