GENERAL INFO

Title: 000112771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26
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: -738.604300584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7332 -0.0899 -0.0094 0.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4280 -111.7585 -117.5453 -2.6512 -3.7989 -5.9117

JOB |

Energies

Energy Value Units
SCF Done: -738.604299353 Eh
Zero-point correction 0.395287 Eh
Thermal correction to Energy 0.415181 Eh
Thermal correction to Enthalpy 0.416125 Eh
Thermal correction to Gibbs Free Energy 0.342326 Eh
Sum of electronic and zero-point Energies -738.209013 Eh
Sum of electronic and thermal Energies -738.189118 Eh
Sum of electronic and thermal Enthalpies -738.188174 Eh
Sum of electronic and thermal Free Energies -738.261973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7331 -0.0827 0.0320 0.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0596 -109.4876 -119.7945 1.7499 -4.2803 4.0746

Report data Creative Commons License
This HTML file Creative Commons License