GENERAL INFO

Title: 000239660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O4
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: -1003.51250148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2208 2.6262 1.3869 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9661 -131.7291 -134.9946 -4.8844 1.3195 -0.8079

JOB |

Energies

Energy Value Units
SCF Done: -1003.51240297 Eh
Zero-point correction 0.446615 Eh
Thermal correction to Energy 0.471943 Eh
Thermal correction to Enthalpy 0.472887 Eh
Thermal correction to Gibbs Free Energy 0.389323 Eh
Sum of electronic and zero-point Energies -1003.065788 Eh
Sum of electronic and thermal Energies -1003.040460 Eh
Sum of electronic and thermal Enthalpies -1003.039516 Eh
Sum of electronic and thermal Free Energies -1003.123080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 -2.6706 1.2536 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0572 -133.0491 -134.9100 -5.1487 -0.4388 0.7295

Report data Creative Commons License
This HTML file Creative Commons License