GENERAL INFO

Title: 000189014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117353
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: -886.479161162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 -4.1972 -0.8644 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7943 -118.0555 -125.9527 2.2595 0.4693 1.0314

JOB |

Energies

Energy Value Units
SCF Done: -886.479162884 Eh
Zero-point correction 0.361248 Eh
Thermal correction to Energy 0.379640 Eh
Thermal correction to Enthalpy 0.380584 Eh
Thermal correction to Gibbs Free Energy 0.315942 Eh
Sum of electronic and zero-point Energies -886.117915 Eh
Sum of electronic and thermal Energies -886.099523 Eh
Sum of electronic and thermal Enthalpies -886.098579 Eh
Sum of electronic and thermal Free Energies -886.163220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4116 4.2012 0.8148 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7425 -118.0593 -125.9962 -2.0790 -0.3912 0.8868

Report data Creative Commons License
This HTML file Creative Commons License