GENERAL INFO

Title: 000188979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117384
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: -421.691340236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9745 0.5869 -0.3111 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8314 -43.1174 -50.1934 2.4217 -0.1279 2.0722

JOB |

Energies

Energy Value Units
SCF Done: -421.691350762 Eh
Zero-point correction 0.148476 Eh
Thermal correction to Energy 0.157791 Eh
Thermal correction to Enthalpy 0.158735 Eh
Thermal correction to Gibbs Free Energy 0.113590 Eh
Sum of electronic and zero-point Energies -421.542875 Eh
Sum of electronic and thermal Energies -421.533560 Eh
Sum of electronic and thermal Enthalpies -421.532616 Eh
Sum of electronic and thermal Free Energies -421.577761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9183 0.5741 0.6650 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4446 -43.0900 -50.2894 -2.0666 -0.8132 -2.3145

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