GENERAL INFO

Title: 000077596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58654
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: -345.225563382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7804 -2.0115 1.4273 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8897 -40.2462 -41.0160 -3.0271 6.4092 -0.8771

JOB |

Energies

Energy Value Units
SCF Done: -345.225562884 Eh
Zero-point correction 0.118512 Eh
Thermal correction to Energy 0.127332 Eh
Thermal correction to Enthalpy 0.128277 Eh
Thermal correction to Gibbs Free Energy 0.084396 Eh
Sum of electronic and zero-point Energies -345.107051 Eh
Sum of electronic and thermal Energies -345.098231 Eh
Sum of electronic and thermal Enthalpies -345.097286 Eh
Sum of electronic and thermal Free Energies -345.141167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7606 2.0249 -1.4190 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4413 -40.3632 -41.1728 2.6918 -6.1270 -0.7559

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