GENERAL INFO

Title: 000186376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110466
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: -585.141406002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 0.3408 -0.4655 0.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5008 -93.4520 -93.6981 -0.4777 1.1374 3.1920

JOB |

Energies

Energy Value Units
SCF Done: -585.141300511 Eh
Zero-point correction 0.349837 Eh
Thermal correction to Energy 0.365909 Eh
Thermal correction to Enthalpy 0.366853 Eh
Thermal correction to Gibbs Free Energy 0.306776 Eh
Sum of electronic and zero-point Energies -584.791464 Eh
Sum of electronic and thermal Energies -584.775392 Eh
Sum of electronic and thermal Enthalpies -584.774447 Eh
Sum of electronic and thermal Free Energies -584.834524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2708 -0.6051 -0.4651 0.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5400 -93.4341 -93.8087 0.4034 -2.7728 -1.9884

Report data Creative Commons License
This HTML file Creative Commons License