GENERAL INFO

Title: 000185554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111022
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: -346.501246268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4862 0.4986 -2.4523 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8354 -41.8978 -43.2528 4.6874 0.2270 1.6512

JOB |

Energies

Energy Value Units
SCF Done: -346.501262568 Eh
Zero-point correction 0.142129 Eh
Thermal correction to Energy 0.150662 Eh
Thermal correction to Enthalpy 0.151606 Eh
Thermal correction to Gibbs Free Energy 0.109798 Eh
Sum of electronic and zero-point Energies -346.359133 Eh
Sum of electronic and thermal Energies -346.350601 Eh
Sum of electronic and thermal Enthalpies -346.349656 Eh
Sum of electronic and thermal Free Energies -346.391464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5926 -0.3436 -2.4556 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4258 -42.0899 -43.4502 4.8235 0.1614 -1.7528

Report data Creative Commons License
This HTML file Creative Commons License