GENERAL INFO

Title: 000105767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.733135823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8161 -3.2276 0.0278 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2658 -82.4929 -92.9699 -15.5391 -0.0352 -0.6204

JOB |

Energies

Energy Value Units
SCF Done: -655.733149851 Eh
Zero-point correction 0.275571 Eh
Thermal correction to Energy 0.292100 Eh
Thermal correction to Enthalpy 0.293044 Eh
Thermal correction to Gibbs Free Energy 0.231198 Eh
Sum of electronic and zero-point Energies -655.457579 Eh
Sum of electronic and thermal Energies -655.441050 Eh
Sum of electronic and thermal Enthalpies -655.440106 Eh
Sum of electronic and thermal Free Energies -655.501952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7539 -3.2618 -0.0024 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8073 -82.8337 -92.9810 15.8950 0.0403 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License