GENERAL INFO

Title: 000000049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5346
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: -420.486228111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2435 -1.6893 0.3136 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7686 -57.3137 -46.4472 -0.1868 -1.3389 -2.4954

JOB |

Energies

Energy Value Units
SCF Done: -420.486220973 Eh
Zero-point correction 0.124093 Eh
Thermal correction to Energy 0.133337 Eh
Thermal correction to Enthalpy 0.134281 Eh
Thermal correction to Gibbs Free Energy 0.089176 Eh
Sum of electronic and zero-point Energies -420.362128 Eh
Sum of electronic and thermal Energies -420.352884 Eh
Sum of electronic and thermal Enthalpies -420.351940 Eh
Sum of electronic and thermal Free Energies -420.397045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1296 -1.7286 0.0786 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7098 -56.3199 -47.5110 -0.8556 -1.0559 -3.9138

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