GENERAL INFO

Title: 000136135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -268.948729696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4597 -0.0022 0.0000 1.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8931 -29.9633 -38.5688 0.0074 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -268.948729696 Eh
Zero-point correction 0.096271 Eh
Thermal correction to Energy 0.101356 Eh
Thermal correction to Enthalpy 0.102300 Eh
Thermal correction to Gibbs Free Energy 0.067869 Eh
Sum of electronic and zero-point Energies -268.852458 Eh
Sum of electronic and thermal Energies -268.847374 Eh
Sum of electronic and thermal Enthalpies -268.846429 Eh
Sum of electronic and thermal Free Energies -268.880861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4597 -0.0001 0.0000 1.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9399 -29.9633 -38.5688 0.0001 0.0001 0.0000

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