GENERAL INFO

Title: 000079835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -772.204987211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0003 -0.7445 0.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5687 -118.1998 -99.5235 12.6295 -0.0031 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -772.204987706 Eh
Zero-point correction 0.340835 Eh
Thermal correction to Energy 0.359362 Eh
Thermal correction to Enthalpy 0.360306 Eh
Thermal correction to Gibbs Free Energy 0.293306 Eh
Sum of electronic and zero-point Energies -771.864153 Eh
Sum of electronic and thermal Energies -771.845626 Eh
Sum of electronic and thermal Enthalpies -771.844681 Eh
Sum of electronic and thermal Free Energies -771.911681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0003 -0.7445 0.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6121 -118.1565 -99.4739 12.6596 -0.0031 0.0047

Report data Creative Commons License
This HTML file Creative Commons License