GENERAL INFO

Title: 000221787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O4
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: -1004.66464402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2096 -1.8944 2.2163 3.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9344 -132.5723 -142.6868 13.6577 -12.6903 7.9491

JOB |

Energies

Energy Value Units
SCF Done: -1004.66454234 Eh
Zero-point correction 0.468901 Eh
Thermal correction to Energy 0.495836 Eh
Thermal correction to Enthalpy 0.496780 Eh
Thermal correction to Gibbs Free Energy 0.406228 Eh
Sum of electronic and zero-point Energies -1004.195641 Eh
Sum of electronic and thermal Energies -1004.168706 Eh
Sum of electronic and thermal Enthalpies -1004.167762 Eh
Sum of electronic and thermal Free Energies -1004.258315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 2.0491 2.2522 3.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5499 -137.8486 -143.6746 14.1831 11.5080 -10.4092

Report data Creative Commons License
This HTML file Creative Commons License