GENERAL INFO

Title: 000299818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187768
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: -421.643201184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7179 1.9355 0.9465 2.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0441 -42.0610 -44.4997 -8.3786 0.2264 -0.7402

JOB |

Energies

Energy Value Units
SCF Done: -421.643207346 Eh
Zero-point correction 0.147894 Eh
Thermal correction to Energy 0.156909 Eh
Thermal correction to Enthalpy 0.157853 Eh
Thermal correction to Gibbs Free Energy 0.114652 Eh
Sum of electronic and zero-point Energies -421.495314 Eh
Sum of electronic and thermal Energies -421.486298 Eh
Sum of electronic and thermal Enthalpies -421.485354 Eh
Sum of electronic and thermal Free Energies -421.528555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0185 -0.0089 1.0406 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7393 -64.2123 -44.4523 -0.0498 -0.3835 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License