GENERAL INFO

Title: 000029397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22425
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: -345.301092597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2622 2.7361 0.0970 6.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1761 -39.2632 -42.7122 -0.6183 -0.4421 -0.2611

JOB |

Energies

Energy Value Units
SCF Done: -345.301101408 Eh
Zero-point correction 0.119850 Eh
Thermal correction to Energy 0.128202 Eh
Thermal correction to Enthalpy 0.129146 Eh
Thermal correction to Gibbs Free Energy 0.086470 Eh
Sum of electronic and zero-point Energies -345.181251 Eh
Sum of electronic and thermal Energies -345.172900 Eh
Sum of electronic and thermal Enthalpies -345.171955 Eh
Sum of electronic and thermal Free Energies -345.214632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3120 2.6211 0.0054 6.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8316 -39.3317 -42.7113 0.8046 0.0059 0.0281

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