GENERAL INFO

Title: 000000874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 4
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: -494.451494527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7872 0.7314 -0.0802 1.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7795 -58.8878 -52.0936 -7.3075 0.6788 1.9428

JOB |

Energies

Energy Value Units
SCF Done: -494.451506027 Eh
Zero-point correction 0.106500 Eh
Thermal correction to Energy 0.115903 Eh
Thermal correction to Enthalpy 0.116847 Eh
Thermal correction to Gibbs Free Energy 0.071102 Eh
Sum of electronic and zero-point Energies -494.345006 Eh
Sum of electronic and thermal Energies -494.335603 Eh
Sum of electronic and thermal Enthalpies -494.334659 Eh
Sum of electronic and thermal Free Energies -494.380404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8206 0.6983 0.0103 1.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1203 -60.0014 -51.6567 -6.4276 0.0223 0.0182

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