GENERAL INFO

Title: 000069388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42299
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: -344.072113160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6706 -1.3230 0.0079 1.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7563 -42.6658 -40.4256 -5.6028 -0.0264 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -344.072111422 Eh
Zero-point correction 0.095595 Eh
Thermal correction to Energy 0.103058 Eh
Thermal correction to Enthalpy 0.104002 Eh
Thermal correction to Gibbs Free Energy 0.062761 Eh
Sum of electronic and zero-point Energies -343.976517 Eh
Sum of electronic and thermal Energies -343.969053 Eh
Sum of electronic and thermal Enthalpies -343.968109 Eh
Sum of electronic and thermal Free Energies -344.009351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6260 -1.3446 0.0083 1.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2375 -43.0722 -40.4255 -5.1709 -0.0295 0.0009

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