GENERAL INFO

Title: 000102518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81977
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: -345.247923587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3850 -0.5891 0.1868 2.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6148 -41.6756 -44.2002 -3.7290 -6.4499 -3.7241

JOB |

Energies

Energy Value Units
SCF Done: -345.247910187 Eh
Zero-point correction 0.118580 Eh
Thermal correction to Energy 0.127710 Eh
Thermal correction to Enthalpy 0.128654 Eh
Thermal correction to Gibbs Free Energy 0.083748 Eh
Sum of electronic and zero-point Energies -345.129331 Eh
Sum of electronic and thermal Energies -345.120201 Eh
Sum of electronic and thermal Enthalpies -345.119256 Eh
Sum of electronic and thermal Free Energies -345.164162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4093 0.1132 -0.5028 2.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6507 -45.4297 -39.3984 8.4509 1.9961 -1.3514

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