GENERAL INFO

Title: 000161815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -495.624110171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2931 4.2766 -2.1204 4.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6487 -53.4879 -49.9260 0.2694 -2.2541 1.9498

JOB |

Energies

Energy Value Units
SCF Done: -495.624138314 Eh
Zero-point correction 0.130798 Eh
Thermal correction to Energy 0.139773 Eh
Thermal correction to Enthalpy 0.140718 Eh
Thermal correction to Gibbs Free Energy 0.096551 Eh
Sum of electronic and zero-point Energies -495.493340 Eh
Sum of electronic and thermal Energies -495.484365 Eh
Sum of electronic and thermal Enthalpies -495.483421 Eh
Sum of electronic and thermal Free Energies -495.527587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7864 4.4051 2.1052 4.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4726 -53.9577 -50.0275 -1.9861 -2.3299 -2.3231

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