GENERAL INFO

Title: 000076894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
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: -624.421305667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.4651 -0.0002 0.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0362 -97.7740 -104.6375 0.0064 1.8187 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -624.421309661 Eh
Zero-point correction 0.375368 Eh
Thermal correction to Energy 0.393890 Eh
Thermal correction to Enthalpy 0.394834 Eh
Thermal correction to Gibbs Free Energy 0.330069 Eh
Sum of electronic and zero-point Energies -624.045942 Eh
Sum of electronic and thermal Energies -624.027419 Eh
Sum of electronic and thermal Enthalpies -624.026475 Eh
Sum of electronic and thermal Free Energies -624.091240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.4651 0.0020 0.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0154 -97.8335 -104.6579 0.0057 1.7694 -0.0251

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