GENERAL INFO

Title: 000091170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 1
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: -775.645157617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.6915 -0.0082 2.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8430 -116.8704 -111.3402 0.0009 0.0279 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -775.645151702 Eh
Zero-point correction 0.396334 Eh
Thermal correction to Energy 0.414783 Eh
Thermal correction to Enthalpy 0.415728 Eh
Thermal correction to Gibbs Free Energy 0.347923 Eh
Sum of electronic and zero-point Energies -775.248818 Eh
Sum of electronic and thermal Energies -775.230368 Eh
Sum of electronic and thermal Enthalpies -775.229424 Eh
Sum of electronic and thermal Free Energies -775.297228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 2.6915 0.0123 2.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8422 -116.8657 -111.3406 0.0029 -0.0144 -0.0391

Report data Creative Commons License
This HTML file Creative Commons License