GENERAL INFO

Title: 000225711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O2
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: -346.522056761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.3466 -0.0021 0.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4049 -35.4339 -40.8666 -0.0287 -0.9691 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -346.522113101 Eh
Zero-point correction 0.145203 Eh
Thermal correction to Energy 0.153060 Eh
Thermal correction to Enthalpy 0.154004 Eh
Thermal correction to Gibbs Free Energy 0.112714 Eh
Sum of electronic and zero-point Energies -346.376910 Eh
Sum of electronic and thermal Energies -346.369053 Eh
Sum of electronic and thermal Enthalpies -346.368109 Eh
Sum of electronic and thermal Free Energies -346.409400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 0.0025 -0.0026 0.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5394 -51.0475 -42.2238 -0.0349 0.0258 3.8415

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