GENERAL INFO

Title: 000090728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -420.479459743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7820 -2.8395 0.1355 3.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1265 -51.2476 -50.0534 -1.0023 -6.7726 0.5838

JOB |

Energies

Energy Value Units
SCF Done: -420.479471081 Eh
Zero-point correction 0.123165 Eh
Thermal correction to Energy 0.132695 Eh
Thermal correction to Enthalpy 0.133640 Eh
Thermal correction to Gibbs Free Energy 0.087896 Eh
Sum of electronic and zero-point Energies -420.356306 Eh
Sum of electronic and thermal Energies -420.346776 Eh
Sum of electronic and thermal Enthalpies -420.345831 Eh
Sum of electronic and thermal Free Energies -420.391575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 -2.8901 -0.1650 3.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5338 -51.6620 -50.4427 -0.0737 -6.3707 0.3029

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