GENERAL INFO

Title: 000280917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16
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: -504.245780145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 0.0348 -0.0612 0.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5456 -73.7329 -81.2040 -0.1367 -1.0492 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -504.245733483 Eh
Zero-point correction 0.251760 Eh
Thermal correction to Energy 0.262022 Eh
Thermal correction to Enthalpy 0.262966 Eh
Thermal correction to Gibbs Free Energy 0.215805 Eh
Sum of electronic and zero-point Energies -503.993973 Eh
Sum of electronic and thermal Energies -503.983711 Eh
Sum of electronic and thermal Enthalpies -503.982767 Eh
Sum of electronic and thermal Free Energies -504.029928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6979 -0.0338 0.0625 0.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7258 -73.7533 -81.1956 0.0800 1.0342 0.3727

Report data Creative Commons License
This HTML file Creative Commons License