GENERAL INFO

Title: 000011428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7224
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: -272.583744901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 -1.7156 0.9687 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1394 -42.8835 -35.9264 0.0090 -0.0013 1.9080

JOB |

Energies

Energy Value Units
SCF Done: -272.583755958 Eh
Zero-point correction 0.161571 Eh
Thermal correction to Energy 0.169798 Eh
Thermal correction to Enthalpy 0.170742 Eh
Thermal correction to Gibbs Free Energy 0.129719 Eh
Sum of electronic and zero-point Energies -272.422184 Eh
Sum of electronic and thermal Energies -272.413958 Eh
Sum of electronic and thermal Enthalpies -272.413014 Eh
Sum of electronic and thermal Free Energies -272.454037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -1.5942 -1.1580 1.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1391 -42.3140 -36.5314 -0.0070 0.0055 -2.6862

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