GENERAL INFO

Title: 000161684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -887.642943927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 0.8439 -0.9709 1.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8680 -121.4874 -124.7356 -5.2928 1.1850 2.3985

JOB |

Energies

Energy Value Units
SCF Done: -887.642886796 Eh
Zero-point correction 0.380788 Eh
Thermal correction to Energy 0.401112 Eh
Thermal correction to Enthalpy 0.402056 Eh
Thermal correction to Gibbs Free Energy 0.327698 Eh
Sum of electronic and zero-point Energies -887.262099 Eh
Sum of electronic and thermal Energies -887.241775 Eh
Sum of electronic and thermal Enthalpies -887.240831 Eh
Sum of electronic and thermal Free Energies -887.315189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3961 -0.7495 1.0158 1.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8061 -120.7342 -124.9276 5.0652 -1.5658 2.3674

Report data Creative Commons License
This HTML file Creative Commons License