GENERAL INFO

Title: 000142350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76458
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: -421.654470505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0111 -1.1040 0.9788 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6501 -47.4712 -47.9661 0.6776 -2.4814 0.5588

JOB |

Energies

Energy Value Units
SCF Done: -421.654477728 Eh
Zero-point correction 0.150990 Eh
Thermal correction to Energy 0.158861 Eh
Thermal correction to Enthalpy 0.159805 Eh
Thermal correction to Gibbs Free Energy 0.118757 Eh
Sum of electronic and zero-point Energies -421.503487 Eh
Sum of electronic and thermal Energies -421.495617 Eh
Sum of electronic and thermal Enthalpies -421.494673 Eh
Sum of electronic and thermal Free Energies -421.535721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1075 0.8614 0.8075 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6880 -47.5739 -48.0321 1.4650 2.5950 -0.7378

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