GENERAL INFO

Title: 000086609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.125414170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 -0.1563 -0.0806 0.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3634 -93.3096 -92.0291 1.0805 0.5337 -0.8046

JOB |

Energies

Energy Value Units
SCF Done: -585.125425442 Eh
Zero-point correction 0.349004 Eh
Thermal correction to Energy 0.364878 Eh
Thermal correction to Enthalpy 0.365823 Eh
Thermal correction to Gibbs Free Energy 0.307315 Eh
Sum of electronic and zero-point Energies -584.776421 Eh
Sum of electronic and thermal Energies -584.760547 Eh
Sum of electronic and thermal Enthalpies -584.759603 Eh
Sum of electronic and thermal Free Energies -584.818111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4332 0.1803 -0.0819 0.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5329 -93.1977 -92.0354 0.9466 -0.5540 0.7813

Report data Creative Commons License
This HTML file Creative Commons License