GENERAL INFO

Title: 000285099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O
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: -775.661880837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3524 -3.0919 0.6631 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4182 -109.3930 -115.8214 -7.8488 3.4985 -6.6323

JOB |

Energies

Energy Value Units
SCF Done: -775.661805435 Eh
Zero-point correction 0.391142 Eh
Thermal correction to Energy 0.412586 Eh
Thermal correction to Enthalpy 0.413530 Eh
Thermal correction to Gibbs Free Energy 0.334991 Eh
Sum of electronic and zero-point Energies -775.270664 Eh
Sum of electronic and thermal Energies -775.249219 Eh
Sum of electronic and thermal Enthalpies -775.248275 Eh
Sum of electronic and thermal Free Energies -775.326814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9036 2.1736 -0.4163 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3673 -103.8519 -118.8996 2.2782 -2.7582 -4.2323

Report data Creative Commons License
This HTML file Creative Commons License