GENERAL INFO

Title: 000041012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27680
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: -428.179045899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2844 -0.2696 0.0732 0.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3612 -62.7750 -71.1377 -0.3587 1.0958 0.5448

JOB |

Energies

Energy Value Units
SCF Done: -428.179049466 Eh
Zero-point correction 0.235441 Eh
Thermal correction to Energy 0.246382 Eh
Thermal correction to Enthalpy 0.247326 Eh
Thermal correction to Gibbs Free Energy 0.199394 Eh
Sum of electronic and zero-point Energies -427.943608 Eh
Sum of electronic and thermal Energies -427.932668 Eh
Sum of electronic and thermal Enthalpies -427.931723 Eh
Sum of electronic and thermal Free Energies -427.979655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2896 0.2640 -0.0736 0.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3896 -62.7999 -71.1233 0.3554 -1.1142 0.5834

Report data Creative Commons License
This HTML file Creative Commons License