GENERAL INFO

Title: 000112052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2
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: -773.482459758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7440 -0.5699 -1.1029 3.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4868 -106.9243 -106.6735 -6.4172 -4.2245 -2.1226

JOB |

Energies

Energy Value Units
SCF Done: -773.482510685 Eh
Zero-point correction 0.361753 Eh
Thermal correction to Energy 0.381390 Eh
Thermal correction to Enthalpy 0.382334 Eh
Thermal correction to Gibbs Free Energy 0.313388 Eh
Sum of electronic and zero-point Energies -773.120758 Eh
Sum of electronic and thermal Energies -773.101121 Eh
Sum of electronic and thermal Enthalpies -773.100177 Eh
Sum of electronic and thermal Free Energies -773.169123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7224 -0.5731 -1.1540 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0594 -107.0584 -107.0537 -6.6883 -4.7181 -2.3371

Report data Creative Commons License
This HTML file Creative Commons License