GENERAL INFO

Title: 000075024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49370
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: -421.676441273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2745 3.6246 0.1691 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1598 -56.9211 -47.1986 -0.2470 -0.0023 -0.5025

JOB |

Energies

Energy Value Units
SCF Done: -421.676441532 Eh
Zero-point correction 0.145690 Eh
Thermal correction to Energy 0.155914 Eh
Thermal correction to Enthalpy 0.156858 Eh
Thermal correction to Gibbs Free Energy 0.110450 Eh
Sum of electronic and zero-point Energies -421.530752 Eh
Sum of electronic and thermal Energies -421.520528 Eh
Sum of electronic and thermal Enthalpies -421.519583 Eh
Sum of electronic and thermal Free Energies -421.565992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2867 -3.6275 0.0319 3.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1651 -57.2621 -47.1733 0.1178 -0.0039 0.0685

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