GENERAL INFO

Title: 000008452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8697
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: -270.196827100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3929 -0.0001 0.0004 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0797 -34.5144 -34.7343 0.0001 0.0001 0.2557

JOB |

Energies

Energy Value Units
SCF Done: -270.196820609 Eh
Zero-point correction 0.119023 Eh
Thermal correction to Energy 0.124644 Eh
Thermal correction to Enthalpy 0.125588 Eh
Thermal correction to Gibbs Free Energy 0.089909 Eh
Sum of electronic and zero-point Energies -270.077798 Eh
Sum of electronic and thermal Energies -270.072176 Eh
Sum of electronic and thermal Enthalpies -270.071232 Eh
Sum of electronic and thermal Free Energies -270.106912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3929 0.0001 0.0007 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4108 -34.5194 -34.7294 0.0001 0.0014 -0.2578

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