GENERAL INFO

Title: 000231971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O3
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: -421.644491267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4583 1.0297 0.3389 2.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8724 -51.2834 -47.2950 9.1784 4.8407 1.1210

JOB |

Energies

Energy Value Units
SCF Done: -421.644494681 Eh
Zero-point correction 0.149664 Eh
Thermal correction to Energy 0.158333 Eh
Thermal correction to Enthalpy 0.159277 Eh
Thermal correction to Gibbs Free Energy 0.115070 Eh
Sum of electronic and zero-point Energies -421.494831 Eh
Sum of electronic and thermal Energies -421.486162 Eh
Sum of electronic and thermal Enthalpies -421.485217 Eh
Sum of electronic and thermal Free Energies -421.529425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4291 -1.1025 0.3200 2.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1015 -51.6102 -47.5044 9.2292 -4.4031 -1.0925

Report data Creative Commons License
This HTML file Creative Commons License