GENERAL INFO

Title: 000289151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24
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: -585.136591118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2702 -0.2198 -0.5887 0.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6863 -92.4977 -94.6240 -0.4277 0.6434 -0.3653

JOB |

Energies

Energy Value Units
SCF Done: -585.136658459 Eh
Zero-point correction 0.352009 Eh
Thermal correction to Energy 0.366338 Eh
Thermal correction to Enthalpy 0.367282 Eh
Thermal correction to Gibbs Free Energy 0.313539 Eh
Sum of electronic and zero-point Energies -584.784649 Eh
Sum of electronic and thermal Energies -584.770321 Eh
Sum of electronic and thermal Enthalpies -584.769376 Eh
Sum of electronic and thermal Free Energies -584.823119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2815 -0.1958 -0.5920 0.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6438 -92.5459 -94.6525 -0.6163 0.6846 -0.2952

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