GENERAL INFO

Title: 000007940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 3
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: -419.305003315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 6.2889 -0.6577 6.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1561 -49.2522 -43.1848 0.0003 0.0013 0.1351

JOB |

Energies

Energy Value Units
SCF Done: -419.305002236 Eh
Zero-point correction 0.104659 Eh
Thermal correction to Energy 0.111816 Eh
Thermal correction to Enthalpy 0.112760 Eh
Thermal correction to Gibbs Free Energy 0.072494 Eh
Sum of electronic and zero-point Energies -419.200343 Eh
Sum of electronic and thermal Energies -419.193186 Eh
Sum of electronic and thermal Enthalpies -419.192242 Eh
Sum of electronic and thermal Free Energies -419.232508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.2859 0.6860 6.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1562 -49.7651 -43.1940 -0.0010 0.0040 -0.2264

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