GENERAL INFO

Title: 000011747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 2
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: -345.320746793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5969 5.0703 0.0011 5.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8995 -45.9643 -40.0414 3.0566 -0.0547 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -345.320751545 Eh
Zero-point correction 0.118785 Eh
Thermal correction to Energy 0.126544 Eh
Thermal correction to Enthalpy 0.127488 Eh
Thermal correction to Gibbs Free Energy 0.086259 Eh
Sum of electronic and zero-point Energies -345.201967 Eh
Sum of electronic and thermal Energies -345.194208 Eh
Sum of electronic and thermal Enthalpies -345.193264 Eh
Sum of electronic and thermal Free Energies -345.234493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4061 5.1265 -0.0006 5.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8318 -46.8682 -40.0413 -3.3909 -0.0506 0.0137

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