GENERAL INFO

Title: 000181976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 5
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: -570.809624985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0678 -1.0420 -1.4831 1.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3543 -58.2960 -66.4966 0.1743 0.8195 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -570.809596313 Eh
Zero-point correction 0.134062 Eh
Thermal correction to Energy 0.144637 Eh
Thermal correction to Enthalpy 0.145581 Eh
Thermal correction to Gibbs Free Energy 0.096463 Eh
Sum of electronic and zero-point Energies -570.675534 Eh
Sum of electronic and thermal Energies -570.664959 Eh
Sum of electronic and thermal Enthalpies -570.664015 Eh
Sum of electronic and thermal Free Energies -570.713133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1457 -1.6693 0.6948 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7220 -66.1238 -58.9123 2.2410 -1.1130 -1.9316

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