GENERAL INFO

Title: 000016294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10836
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: -428.167992094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 -0.0758 0.0356 0.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4062 -64.2057 -71.2077 0.4381 2.7451 -2.2813

JOB |

Energies

Energy Value Units
SCF Done: -428.168005068 Eh
Zero-point correction 0.237321 Eh
Thermal correction to Energy 0.248950 Eh
Thermal correction to Enthalpy 0.249894 Eh
Thermal correction to Gibbs Free Energy 0.198486 Eh
Sum of electronic and zero-point Energies -427.930685 Eh
Sum of electronic and thermal Energies -427.919055 Eh
Sum of electronic and thermal Enthalpies -427.918111 Eh
Sum of electronic and thermal Free Energies -427.969519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5580 -0.0805 -0.0382 0.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5922 -64.6438 -70.8207 -0.6691 2.6222 2.8665

Report data Creative Commons License
This HTML file Creative Commons License