GENERAL INFO

Title: 000015203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.640841643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3202 -0.4020 0.1019 0.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3756 -90.5468 -94.5329 -3.3190 2.7625 5.6176

JOB |

Energies

Energy Value Units
SCF Done: -619.640804806 Eh
Zero-point correction 0.289619 Eh
Thermal correction to Energy 0.304312 Eh
Thermal correction to Enthalpy 0.305256 Eh
Thermal correction to Gibbs Free Energy 0.245328 Eh
Sum of electronic and zero-point Energies -619.351186 Eh
Sum of electronic and thermal Energies -619.336493 Eh
Sum of electronic and thermal Enthalpies -619.335549 Eh
Sum of electronic and thermal Free Energies -619.395477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 0.4127 -0.0545 0.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4693 -91.7448 -93.3039 3.7771 -2.3627 5.8138

Report data Creative Commons License
This HTML file Creative Commons License