GENERAL INFO

Title: 000001446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/895
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: -810.146844866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8342 -0.6425 -1.7127 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9602 -108.7745 -110.5488 -0.5258 3.4833 -0.3417

JOB |

Energies

Energy Value Units
SCF Done: -810.146768333 Eh
Zero-point correction 0.337638 Eh
Thermal correction to Energy 0.360619 Eh
Thermal correction to Enthalpy 0.361563 Eh
Thermal correction to Gibbs Free Energy 0.281535 Eh
Sum of electronic and zero-point Energies -809.809130 Eh
Sum of electronic and thermal Energies -809.786150 Eh
Sum of electronic and thermal Enthalpies -809.785206 Eh
Sum of electronic and thermal Free Energies -809.865233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7785 -0.9659 -1.5819 2.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1710 -109.0363 -110.2345 1.3952 3.3716 -0.8883

Report data Creative Commons License
This HTML file Creative Commons License