GENERAL INFO

Title: 000283561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28
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: -587.508998793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 -0.2708 -0.1211 0.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1526 -99.3557 -93.3483 -4.2710 0.3612 -0.2446

JOB |

Energies

Energy Value Units
SCF Done: -587.508977402 Eh
Zero-point correction 0.389956 Eh
Thermal correction to Energy 0.409972 Eh
Thermal correction to Enthalpy 0.410916 Eh
Thermal correction to Gibbs Free Energy 0.337120 Eh
Sum of electronic and zero-point Energies -587.119021 Eh
Sum of electronic and thermal Energies -587.099006 Eh
Sum of electronic and thermal Enthalpies -587.098061 Eh
Sum of electronic and thermal Free Energies -587.171857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -0.2681 -0.1239 0.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0022 -99.4775 -93.3527 -4.2746 0.2937 -0.3170

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