GENERAL INFO

Title: 000244288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.908355487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 1.3637 0.0195 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8897 -74.4319 -91.7009 -0.0494 3.7538 0.2514

JOB |

Energies

Energy Value Units
SCF Done: -691.908369251 Eh
Zero-point correction 0.268536 Eh
Thermal correction to Energy 0.285549 Eh
Thermal correction to Enthalpy 0.286493 Eh
Thermal correction to Gibbs Free Energy 0.222603 Eh
Sum of electronic and zero-point Energies -691.639833 Eh
Sum of electronic and thermal Energies -691.622820 Eh
Sum of electronic and thermal Enthalpies -691.621876 Eh
Sum of electronic and thermal Free Energies -691.685766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.3638 -0.0001 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6997 -74.1721 -91.8932 0.0016 3.4111 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License