GENERAL INFO

Title: 000006405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3675
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: -272.587023275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3276 0.5324 1.1662 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4308 -39.0621 -40.6461 -1.3694 2.2533 -1.3578

JOB |

Energies

Energy Value Units
SCF Done: -272.587030587 Eh
Zero-point correction 0.160649 Eh
Thermal correction to Energy 0.168883 Eh
Thermal correction to Enthalpy 0.169827 Eh
Thermal correction to Gibbs Free Energy 0.129381 Eh
Sum of electronic and zero-point Energies -272.426382 Eh
Sum of electronic and thermal Energies -272.418148 Eh
Sum of electronic and thermal Enthalpies -272.417203 Eh
Sum of electronic and thermal Free Energies -272.457649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3248 0.6349 -1.1170 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5797 -39.1618 -40.4406 1.2498 2.3353 1.5413

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