GENERAL INFO

Title: 000136444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2
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: -346.520585890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8621 0.0000 1.5537 2.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6935 -46.3429 -42.5687 0.0001 0.7150 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -346.520585223 Eh
Zero-point correction 0.146278 Eh
Thermal correction to Energy 0.153189 Eh
Thermal correction to Enthalpy 0.154133 Eh
Thermal correction to Gibbs Free Energy 0.115812 Eh
Sum of electronic and zero-point Energies -346.374307 Eh
Sum of electronic and thermal Energies -346.367396 Eh
Sum of electronic and thermal Enthalpies -346.366452 Eh
Sum of electronic and thermal Free Energies -346.404773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8692 0.0000 1.5452 2.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6456 -46.3429 -42.5845 0.0000 0.7283 0.0000

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