GENERAL INFO

Title: 000212861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O
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: -776.843930311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3255 0.9854 0.2626 2.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7736 -116.7994 -119.2648 0.1771 3.9292 -2.2553

JOB |

Energies

Energy Value Units
SCF Done: -776.843956853 Eh
Zero-point correction 0.415908 Eh
Thermal correction to Energy 0.435933 Eh
Thermal correction to Enthalpy 0.436877 Eh
Thermal correction to Gibbs Free Energy 0.369167 Eh
Sum of electronic and zero-point Energies -776.428049 Eh
Sum of electronic and thermal Energies -776.408024 Eh
Sum of electronic and thermal Enthalpies -776.407080 Eh
Sum of electronic and thermal Free Energies -776.474790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4270 0.1970 -0.7202 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6049 -114.8689 -120.5259 3.0161 2.6313 -1.0625

Report data Creative Commons License
This HTML file Creative Commons License