GENERAL INFO

Title: 000077466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48011
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: -344.140330932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.9231 -0.0012 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7042 -37.1408 -37.6668 0.0014 -0.9065 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -344.140331157 Eh
Zero-point correction 0.098916 Eh
Thermal correction to Energy 0.105428 Eh
Thermal correction to Enthalpy 0.106373 Eh
Thermal correction to Gibbs Free Energy 0.067487 Eh
Sum of electronic and zero-point Energies -344.041415 Eh
Sum of electronic and thermal Energies -344.034903 Eh
Sum of electronic and thermal Enthalpies -344.033959 Eh
Sum of electronic and thermal Free Energies -344.072844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.9231 0.0013 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7055 -37.2490 -37.6656 0.0002 -0.8915 -0.0008

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