GENERAL INFO

Title: 000011579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7101
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: -420.502851599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 -1.6292 0.1004 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1441 -55.8427 -45.3749 -10.1131 0.1033 -0.0953

JOB |

Energies

Energy Value Units
SCF Done: -420.502859604 Eh
Zero-point correction 0.123776 Eh
Thermal correction to Energy 0.132371 Eh
Thermal correction to Enthalpy 0.133315 Eh
Thermal correction to Gibbs Free Energy 0.088096 Eh
Sum of electronic and zero-point Energies -420.379083 Eh
Sum of electronic and thermal Energies -420.370489 Eh
Sum of electronic and thermal Enthalpies -420.369545 Eh
Sum of electronic and thermal Free Energies -420.414764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 1.6293 0.1031 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4713 -56.5520 -45.3746 -9.6308 -0.1188 0.0630

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