GENERAL INFO

Title: 000093352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -810.341466476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 0.2509 -1.4799 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3303 -110.6864 -115.1321 -0.3008 -3.2002 4.7738

JOB |

Energies

Energy Value Units
SCF Done: -810.341456900 Eh
Zero-point correction 0.343059 Eh
Thermal correction to Energy 0.363790 Eh
Thermal correction to Enthalpy 0.364734 Eh
Thermal correction to Gibbs Free Energy 0.290087 Eh
Sum of electronic and zero-point Energies -809.998398 Eh
Sum of electronic and thermal Energies -809.977667 Eh
Sum of electronic and thermal Enthalpies -809.976723 Eh
Sum of electronic and thermal Free Energies -810.051370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 0.8253 1.2644 1.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9578 -106.9914 -118.3482 3.1453 1.1742 -1.2834

Report data Creative Commons License
This HTML file Creative Commons License