GENERAL INFO

Title: 000082674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52131
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: -344.133422075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9290 1.0396 -0.0003 3.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6463 -46.1076 -40.7027 0.1493 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -344.133437630 Eh
Zero-point correction 0.100027 Eh
Thermal correction to Energy 0.106270 Eh
Thermal correction to Enthalpy 0.107214 Eh
Thermal correction to Gibbs Free Energy 0.069957 Eh
Sum of electronic and zero-point Energies -344.033411 Eh
Sum of electronic and thermal Energies -344.027168 Eh
Sum of electronic and thermal Enthalpies -344.026224 Eh
Sum of electronic and thermal Free Energies -344.063480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0231 -0.7215 0.0006 3.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6645 -46.0392 -40.7035 0.7386 -0.0009 0.0014

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