GENERAL INFO

Title: 000007757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4125
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: -420.485162054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6998 3.0136 0.6079 3.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4816 -47.5649 -52.7765 4.8531 -4.4528 -0.7754

JOB |

Energies

Energy Value Units
SCF Done: -420.485143715 Eh
Zero-point correction 0.123573 Eh
Thermal correction to Energy 0.133283 Eh
Thermal correction to Enthalpy 0.134227 Eh
Thermal correction to Gibbs Free Energy 0.087341 Eh
Sum of electronic and zero-point Energies -420.361570 Eh
Sum of electronic and thermal Energies -420.351861 Eh
Sum of electronic and thermal Enthalpies -420.350917 Eh
Sum of electronic and thermal Free Energies -420.397803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9427 0.8252 -2.8933 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4338 -50.8715 -50.3566 -6.9433 1.1286 -1.4590

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