GENERAL INFO

Title: 000107144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86163
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: -345.242584332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8046 -0.1097 -0.3391 0.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3172 -39.5446 -41.7654 -7.1201 2.4426 -0.6806

JOB |

Energies

Energy Value Units
SCF Done: -345.242590649 Eh
Zero-point correction 0.119699 Eh
Thermal correction to Energy 0.127703 Eh
Thermal correction to Enthalpy 0.128647 Eh
Thermal correction to Gibbs Free Energy 0.086031 Eh
Sum of electronic and zero-point Energies -345.122892 Eh
Sum of electronic and thermal Energies -345.114887 Eh
Sum of electronic and thermal Enthalpies -345.113943 Eh
Sum of electronic and thermal Free Energies -345.156560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 0.0627 -0.3553 0.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0352 -39.6769 -41.8826 -7.5787 -1.1531 0.2217

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