GENERAL INFO

Title: 000094254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61891
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: -585.099900928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7359 -0.0340 0.6817 1.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7459 -94.3893 -93.1641 -0.4326 -0.3607 1.4180

JOB |

Energies

Energy Value Units
SCF Done: -585.099911095 Eh
Zero-point correction 0.345437 Eh
Thermal correction to Energy 0.362234 Eh
Thermal correction to Enthalpy 0.363179 Eh
Thermal correction to Gibbs Free Energy 0.302267 Eh
Sum of electronic and zero-point Energies -584.754474 Eh
Sum of electronic and thermal Energies -584.737677 Eh
Sum of electronic and thermal Enthalpies -584.736733 Eh
Sum of electronic and thermal Free Energies -584.797644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7263 -0.0298 0.6921 1.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7462 -94.3961 -93.2085 -0.4547 -0.3912 1.3968

Report data Creative Commons License
This HTML file Creative Commons License