GENERAL INFO

Title: 000047520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -422.819810583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3762 -0.7264 -1.4838 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3837 -48.0136 -51.4041 0.9855 3.6990 -4.6112

JOB |

Energies

Energy Value Units
SCF Done: -422.819815496 Eh
Zero-point correction 0.169042 Eh
Thermal correction to Energy 0.179739 Eh
Thermal correction to Enthalpy 0.180683 Eh
Thermal correction to Gibbs Free Energy 0.132752 Eh
Sum of electronic and zero-point Energies -422.650774 Eh
Sum of electronic and thermal Energies -422.640077 Eh
Sum of electronic and thermal Enthalpies -422.639132 Eh
Sum of electronic and thermal Free Energies -422.687064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 -0.6538 1.5103 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1972 -47.3954 -52.2611 -0.9002 3.5192 4.2588

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