GENERAL INFO

Title: 000019494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15483
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: -345.330357185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7150 1.3484 -0.0069 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3678 -46.6653 -41.2890 -1.4661 0.0064 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -345.330355925 Eh
Zero-point correction 0.122900 Eh
Thermal correction to Energy 0.128981 Eh
Thermal correction to Enthalpy 0.129925 Eh
Thermal correction to Gibbs Free Energy 0.092761 Eh
Sum of electronic and zero-point Energies -345.207456 Eh
Sum of electronic and thermal Energies -345.201375 Eh
Sum of electronic and thermal Enthalpies -345.200431 Eh
Sum of electronic and thermal Free Energies -345.237595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6869 -1.3629 0.0074 1.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3307 -46.7627 -41.2890 1.2809 -0.0048 0.0311

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