GENERAL INFO

Title: 000015413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -272.572521608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 0.0047 -1.6426 1.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7806 -39.3421 -41.2777 0.0092 -0.8046 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -272.572539826 Eh
Zero-point correction 0.160143 Eh
Thermal correction to Energy 0.168571 Eh
Thermal correction to Enthalpy 0.169515 Eh
Thermal correction to Gibbs Free Energy 0.128462 Eh
Sum of electronic and zero-point Energies -272.412397 Eh
Sum of electronic and thermal Energies -272.403969 Eh
Sum of electronic and thermal Enthalpies -272.403025 Eh
Sum of electronic and thermal Free Energies -272.444078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 -0.0012 1.6434 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8535 -39.3421 -41.3677 -0.0005 -1.0017 0.0001

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