GENERAL INFO

Title: 000169324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102853
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: -420.466691169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 2.4386 -0.7303 2.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7534 -49.3432 -46.0099 1.0520 -2.3414 0.1119

JOB |

Energies

Energy Value Units
SCF Done: -420.466685416 Eh
Zero-point correction 0.123297 Eh
Thermal correction to Energy 0.132451 Eh
Thermal correction to Enthalpy 0.133395 Eh
Thermal correction to Gibbs Free Energy 0.089373 Eh
Sum of electronic and zero-point Energies -420.343389 Eh
Sum of electronic and thermal Energies -420.334234 Eh
Sum of electronic and thermal Enthalpies -420.333290 Eh
Sum of electronic and thermal Free Energies -420.377313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0192 -2.5464 0.0857 2.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0096 -49.3268 -45.7908 -1.4807 2.0413 -0.8109

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