GENERAL INFO

Title: 000141952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -886.458643086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4885 0.1596 -0.0173 0.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3045 -118.8627 -129.6308 -17.7841 -9.2911 6.7221

JOB |

Energies

Energy Value Units
SCF Done: -886.458643186 Eh
Zero-point correction 0.357420 Eh
Thermal correction to Energy 0.378590 Eh
Thermal correction to Enthalpy 0.379534 Eh
Thermal correction to Gibbs Free Energy 0.304032 Eh
Sum of electronic and zero-point Energies -886.101223 Eh
Sum of electronic and thermal Energies -886.080054 Eh
Sum of electronic and thermal Enthalpies -886.079109 Eh
Sum of electronic and thermal Free Energies -886.154612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4906 0.1370 0.0721 0.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4492 -115.6109 -132.9030 20.1087 0.2226 0.2051

Report data Creative Commons License
This HTML file Creative Commons License