GENERAL INFO

Title: 000109693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -847.699445054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7279 -0.1161 -0.1279 1.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3994 -121.6590 -109.7188 1.8506 -0.7791 -2.3867

JOB |

Energies

Energy Value Units
SCF Done: -847.699451798 Eh
Zero-point correction 0.356799 Eh
Thermal correction to Energy 0.378126 Eh
Thermal correction to Enthalpy 0.379070 Eh
Thermal correction to Gibbs Free Energy 0.302711 Eh
Sum of electronic and zero-point Energies -847.342653 Eh
Sum of electronic and thermal Energies -847.321326 Eh
Sum of electronic and thermal Enthalpies -847.320382 Eh
Sum of electronic and thermal Free Energies -847.396741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 0.1164 -0.1329 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1521 -121.7358 -109.6330 1.8903 0.8137 2.1897

Report data Creative Commons License
This HTML file Creative Commons License