GENERAL INFO

Title: 000165574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103782
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: -268.925206884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8178 -0.5214 -1.7795 2.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5053 -30.6222 -36.7169 0.1103 -4.4087 -0.4098

JOB |

Energies

Energy Value Units
SCF Done: -268.925195263 Eh
Zero-point correction 0.095470 Eh
Thermal correction to Energy 0.100257 Eh
Thermal correction to Enthalpy 0.101201 Eh
Thermal correction to Gibbs Free Energy 0.067679 Eh
Sum of electronic and zero-point Energies -268.829726 Eh
Sum of electronic and thermal Energies -268.824938 Eh
Sum of electronic and thermal Enthalpies -268.823994 Eh
Sum of electronic and thermal Free Energies -268.857517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7407 -0.3618 -1.8925 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9852 -30.6911 -37.3809 0.5735 -4.4732 -0.0215

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