GENERAL INFO

Title: 000097983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62246
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: -268.887433989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3078 1.8231 0.2073 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5380 -34.1434 -38.2179 -2.6291 0.1650 0.4904

JOB |

Energies

Energy Value Units
SCF Done: -268.887435422 Eh
Zero-point correction 0.091304 Eh
Thermal correction to Energy 0.098659 Eh
Thermal correction to Enthalpy 0.099603 Eh
Thermal correction to Gibbs Free Energy 0.060021 Eh
Sum of electronic and zero-point Energies -268.796132 Eh
Sum of electronic and thermal Energies -268.788777 Eh
Sum of electronic and thermal Enthalpies -268.787832 Eh
Sum of electronic and thermal Free Energies -268.827415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3565 -1.7720 0.0038 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2498 -34.3893 -38.2959 1.9347 -0.0052 0.0107

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