GENERAL INFO

Title: 000025945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17246
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: -421.688447579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2513 -1.7413 1.3578 2.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6550 -52.9159 -46.2856 0.5960 6.2827 -1.3970

JOB |

Energies

Energy Value Units
SCF Done: -421.688446569 Eh
Zero-point correction 0.148134 Eh
Thermal correction to Energy 0.157799 Eh
Thermal correction to Enthalpy 0.158744 Eh
Thermal correction to Gibbs Free Energy 0.112097 Eh
Sum of electronic and zero-point Energies -421.540313 Eh
Sum of electronic and thermal Energies -421.530647 Eh
Sum of electronic and thermal Enthalpies -421.529703 Eh
Sum of electronic and thermal Free Energies -421.576350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -1.7566 1.3407 2.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4053 -52.9369 -46.4331 0.5983 6.2607 -1.4748

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