GENERAL INFO

Title: 000099823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63192
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: -421.693184480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4006 -2.4554 -0.1450 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4061 -50.7250 -49.3768 -2.6144 -2.2848 0.2421

JOB |

Energies

Energy Value Units
SCF Done: -421.693186946 Eh
Zero-point correction 0.147076 Eh
Thermal correction to Energy 0.156673 Eh
Thermal correction to Enthalpy 0.157618 Eh
Thermal correction to Gibbs Free Energy 0.112631 Eh
Sum of electronic and zero-point Energies -421.546111 Eh
Sum of electronic and thermal Energies -421.536513 Eh
Sum of electronic and thermal Enthalpies -421.535569 Eh
Sum of electronic and thermal Free Energies -421.580556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 -2.4472 0.1359 2.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2490 -50.8108 -49.4334 -2.9730 -2.0092 0.4916

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