GENERAL INFO

Title: 000102293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -347.711220004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -2.5289 -0.2295 2.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9044 -44.2018 -41.6478 2.1704 -0.6241 4.8212

JOB |

Energies

Energy Value Units
SCF Done: -347.711192190 Eh
Zero-point correction 0.165994 Eh
Thermal correction to Energy 0.175391 Eh
Thermal correction to Enthalpy 0.176336 Eh
Thermal correction to Gibbs Free Energy 0.131873 Eh
Sum of electronic and zero-point Energies -347.545199 Eh
Sum of electronic and thermal Energies -347.535801 Eh
Sum of electronic and thermal Enthalpies -347.534857 Eh
Sum of electronic and thermal Free Energies -347.579320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 -2.8160 0.0723 2.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0445 -45.7086 -42.1873 -2.6303 1.0626 -5.0075

Report data Creative Commons License
This HTML file Creative Commons License