GENERAL INFO

Title: 000106737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 4
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: -809.669103254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9790 1.2596 1.2900 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3327 -100.8874 -103.4590 -1.2826 2.2409 -1.7699

JOB |

Energies

Energy Value Units
SCF Done: -809.669137777 Eh
Zero-point correction 0.351655 Eh
Thermal correction to Energy 0.373094 Eh
Thermal correction to Enthalpy 0.374038 Eh
Thermal correction to Gibbs Free Energy 0.299490 Eh
Sum of electronic and zero-point Energies -809.317483 Eh
Sum of electronic and thermal Energies -809.296044 Eh
Sum of electronic and thermal Enthalpies -809.295100 Eh
Sum of electronic and thermal Free Energies -809.369648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1403 -1.3181 -0.9200 2.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7623 -102.0570 -102.0545 -0.4949 -1.8822 -2.4664

Report data Creative Commons License
This HTML file Creative Commons License