GENERAL INFO

Title: 000018630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13390
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: -345.329641821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8047 -0.8401 0.4158 2.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4268 -45.4431 -43.0501 -9.4535 0.4057 1.3491

JOB |

Energies

Energy Value Units
SCF Done: -345.329653348 Eh
Zero-point correction 0.119473 Eh
Thermal correction to Energy 0.127904 Eh
Thermal correction to Enthalpy 0.128848 Eh
Thermal correction to Gibbs Free Energy 0.086433 Eh
Sum of electronic and zero-point Energies -345.210180 Eh
Sum of electronic and thermal Energies -345.201749 Eh
Sum of electronic and thermal Enthalpies -345.200805 Eh
Sum of electronic and thermal Free Energies -345.243220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7463 -1.0963 -0.0048 2.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9355 -47.0193 -42.8136 8.3301 -0.0228 0.0050

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