GENERAL INFO

Title: 000278580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O3
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: -420.430967278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3124 -3.2709 0.8705 3.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8820 -47.6034 -46.6042 3.8027 5.6909 4.2379

JOB |

Energies

Energy Value Units
SCF Done: -420.430935700 Eh
Zero-point correction 0.126931 Eh
Thermal correction to Energy 0.134273 Eh
Thermal correction to Enthalpy 0.135218 Eh
Thermal correction to Gibbs Free Energy 0.095729 Eh
Sum of electronic and zero-point Energies -420.304005 Eh
Sum of electronic and thermal Energies -420.296662 Eh
Sum of electronic and thermal Enthalpies -420.295718 Eh
Sum of electronic and thermal Free Energies -420.335207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8123 -2.8140 0.5912 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6777 -50.7848 -45.5943 1.8300 7.1939 1.0285

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