GENERAL INFO

Title: 000168556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.169407960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5265 -0.4571 -0.0420 0.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1770 -64.0120 -71.7753 0.2364 -0.1865 2.0373

JOB |

Energies

Energy Value Units
SCF Done: -428.169417762 Eh
Zero-point correction 0.237401 Eh
Thermal correction to Energy 0.249072 Eh
Thermal correction to Enthalpy 0.250017 Eh
Thermal correction to Gibbs Free Energy 0.200188 Eh
Sum of electronic and zero-point Energies -427.932017 Eh
Sum of electronic and thermal Energies -427.920345 Eh
Sum of electronic and thermal Enthalpies -427.919401 Eh
Sum of electronic and thermal Free Energies -427.969230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4724 0.5114 0.0524 0.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2342 -64.1610 -71.7502 -0.3747 0.0841 2.0835

Report data Creative Commons License
This HTML file Creative Commons License