GENERAL INFO

Title: 000012250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6516
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: -272.566928498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 1.2632 0.8477 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5423 -39.8860 -39.6071 1.4304 1.6709 -0.2569

JOB |

Energies

Energy Value Units
SCF Done: -272.566928239 Eh
Zero-point correction 0.161054 Eh
Thermal correction to Energy 0.169432 Eh
Thermal correction to Enthalpy 0.170376 Eh
Thermal correction to Gibbs Free Energy 0.128742 Eh
Sum of electronic and zero-point Energies -272.405874 Eh
Sum of electronic and thermal Energies -272.397496 Eh
Sum of electronic and thermal Enthalpies -272.396552 Eh
Sum of electronic and thermal Free Energies -272.438186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3084 -1.2525 0.8624 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5398 -39.9198 -39.6561 1.3898 -1.6764 0.3074

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