GENERAL INFO

Title: 000192727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -344.095201473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6469 -2.2914 -1.4098 4.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2903 -39.5740 -40.9118 8.5673 4.2576 0.3146

JOB |

Energies

Energy Value Units
SCF Done: -344.095206522 Eh
Zero-point correction 0.096094 Eh
Thermal correction to Energy 0.103015 Eh
Thermal correction to Enthalpy 0.103959 Eh
Thermal correction to Gibbs Free Energy 0.064539 Eh
Sum of electronic and zero-point Energies -343.999112 Eh
Sum of electronic and thermal Energies -343.992191 Eh
Sum of electronic and thermal Enthalpies -343.991247 Eh
Sum of electronic and thermal Free Energies -344.030668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5622 2.8016 0.0024 4.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1707 -39.1082 -40.8240 8.8031 0.0064 -0.0096

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