GENERAL INFO

Title: 000185723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32
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: -818.197168272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 0.2211 0.1377 1.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0961 -139.5652 -121.8073 -2.7434 0.3667 3.5647

JOB |

Energies

Energy Value Units
SCF Done: -818.197173628 Eh
Zero-point correction 0.465132 Eh
Thermal correction to Energy 0.491356 Eh
Thermal correction to Enthalpy 0.492300 Eh
Thermal correction to Gibbs Free Energy 0.402358 Eh
Sum of electronic and zero-point Energies -817.732041 Eh
Sum of electronic and thermal Energies -817.705818 Eh
Sum of electronic and thermal Enthalpies -817.704873 Eh
Sum of electronic and thermal Free Energies -817.794816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 0.2287 0.1369 1.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7157 -139.5670 -121.7660 -2.7250 0.3876 3.4710

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