GENERAL INFO

Title: 000069825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28
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: -587.485348027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3907 0.8632 0.1262 0.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8841 -93.5947 -96.9591 4.6170 0.9297 2.5699

JOB |

Energies

Energy Value Units
SCF Done: -587.485354668 Eh
Zero-point correction 0.389854 Eh
Thermal correction to Energy 0.410149 Eh
Thermal correction to Enthalpy 0.411093 Eh
Thermal correction to Gibbs Free Energy 0.336206 Eh
Sum of electronic and zero-point Energies -587.095500 Eh
Sum of electronic and thermal Energies -587.075206 Eh
Sum of electronic and thermal Enthalpies -587.074262 Eh
Sum of electronic and thermal Free Energies -587.149149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3800 -0.8564 0.1886 0.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9504 -94.1428 -96.5842 4.8919 -1.3601 -2.7435

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