GENERAL INFO

Title: 000080421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 1
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: -270.116845336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2248 0.6254 1.1783 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6546 -36.1755 -35.6634 3.0365 2.6025 -2.3126

JOB |

Energies

Energy Value Units
SCF Done: -270.116846894 Eh
Zero-point correction 0.115508 Eh
Thermal correction to Energy 0.122513 Eh
Thermal correction to Enthalpy 0.123457 Eh
Thermal correction to Gibbs Free Energy 0.084490 Eh
Sum of electronic and zero-point Energies -270.001338 Eh
Sum of electronic and thermal Energies -269.994334 Eh
Sum of electronic and thermal Enthalpies -269.993390 Eh
Sum of electronic and thermal Free Energies -270.032357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2030 -0.5941 -1.2339 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5025 -35.9502 -36.0124 -2.7653 -2.7861 -2.3352

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