GENERAL INFO

Title: 000116156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93620
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: -344.047793909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5730 -1.0052 -0.0412 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9558 -42.6227 -40.5845 -11.6106 -1.2107 -0.1984

JOB |

Energies

Energy Value Units
SCF Done: -344.047788463 Eh
Zero-point correction 0.094812 Eh
Thermal correction to Energy 0.102921 Eh
Thermal correction to Enthalpy 0.103865 Eh
Thermal correction to Gibbs Free Energy 0.061454 Eh
Sum of electronic and zero-point Energies -343.952977 Eh
Sum of electronic and thermal Energies -343.944867 Eh
Sum of electronic and thermal Enthalpies -343.943923 Eh
Sum of electronic and thermal Free Energies -343.986335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5072 -1.1008 -0.0498 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4297 -41.5026 -40.5691 11.9508 -0.1984 -0.0827

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