GENERAL INFO

Title: 000013143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -270.175796680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2633 2.8336 0.0002 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9638 -38.1735 -37.4645 3.9989 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -270.175809656 Eh
Zero-point correction 0.115384 Eh
Thermal correction to Energy 0.122666 Eh
Thermal correction to Enthalpy 0.123610 Eh
Thermal correction to Gibbs Free Energy 0.084325 Eh
Sum of electronic and zero-point Energies -270.060426 Eh
Sum of electronic and thermal Energies -270.053144 Eh
Sum of electronic and thermal Enthalpies -270.052199 Eh
Sum of electronic and thermal Free Energies -270.091485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7569 3.0088 0.0002 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7166 -39.5330 -37.4642 3.2574 0.0000 0.0002

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