GENERAL INFO

Title: 000092264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -421.675628452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5937 -3.0938 0.0660 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2555 -54.8514 -47.5443 -2.0834 0.1708 0.0349

JOB |

Energies

Energy Value Units
SCF Done: -421.675629146 Eh
Zero-point correction 0.147487 Eh
Thermal correction to Energy 0.157320 Eh
Thermal correction to Enthalpy 0.158265 Eh
Thermal correction to Gibbs Free Energy 0.110661 Eh
Sum of electronic and zero-point Energies -421.528142 Eh
Sum of electronic and thermal Energies -421.518309 Eh
Sum of electronic and thermal Enthalpies -421.517365 Eh
Sum of electronic and thermal Free Energies -421.564968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6111 -3.0908 0.0384 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3218 -55.0659 -47.5447 -1.7460 0.1333 -0.0246

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