GENERAL INFO

Title: 000183751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -418.068702850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 1.6069 0.0072 2.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1769 -40.4598 -43.8456 1.8325 -0.0070 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -418.068702735 Eh
Zero-point correction 0.080782 Eh
Thermal correction to Energy 0.087667 Eh
Thermal correction to Enthalpy 0.088611 Eh
Thermal correction to Gibbs Free Energy 0.049312 Eh
Sum of electronic and zero-point Energies -417.987920 Eh
Sum of electronic and thermal Energies -417.981036 Eh
Sum of electronic and thermal Enthalpies -417.980092 Eh
Sum of electronic and thermal Free Energies -418.019391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4240 -1.6116 0.0069 2.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2286 -40.3727 -43.8455 1.8248 0.0091 0.0015

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