GENERAL INFO

Title: 000106710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86408
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: -847.692388789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0270 2.6967 2.8762 4.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1746 -102.6754 -112.9547 -5.8961 -7.3343 0.3522

JOB |

Energies

Energy Value Units
SCF Done: -847.692346853 Eh
Zero-point correction 0.355298 Eh
Thermal correction to Energy 0.376954 Eh
Thermal correction to Enthalpy 0.377898 Eh
Thermal correction to Gibbs Free Energy 0.301278 Eh
Sum of electronic and zero-point Energies -847.337049 Eh
Sum of electronic and thermal Energies -847.315393 Eh
Sum of electronic and thermal Enthalpies -847.314448 Eh
Sum of electronic and thermal Free Energies -847.391069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4764 2.6889 -3.2011 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8362 -105.4817 -113.4230 7.5270 -8.6775 0.4002

Report data Creative Commons License
This HTML file Creative Commons License