GENERAL INFO

Title: 000147020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78315
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: -344.128361421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2580 -1.9368 -0.7673 4.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6375 -37.8558 -40.7874 -2.1658 -1.2037 -0.4958

JOB |

Energies

Energy Value Units
SCF Done: -344.128366137 Eh
Zero-point correction 0.100500 Eh
Thermal correction to Energy 0.106521 Eh
Thermal correction to Enthalpy 0.107465 Eh
Thermal correction to Gibbs Free Energy 0.070623 Eh
Sum of electronic and zero-point Energies -344.027867 Eh
Sum of electronic and thermal Energies -344.021845 Eh
Sum of electronic and thermal Enthalpies -344.020901 Eh
Sum of electronic and thermal Free Energies -344.057743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2766 1.9116 0.7259 4.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7741 -37.9895 -40.7495 2.3101 1.1161 -0.5068

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