GENERAL INFO

Title: 000041838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -589.951969931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 0.0971 0.1053 0.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1544 -100.7121 -99.0847 0.0639 0.5678 0.8257

JOB |

Energies

Energy Value Units
SCF Done: -589.951972069 Eh
Zero-point correction 0.435605 Eh
Thermal correction to Energy 0.455851 Eh
Thermal correction to Enthalpy 0.456795 Eh
Thermal correction to Gibbs Free Energy 0.384719 Eh
Sum of electronic and zero-point Energies -589.516367 Eh
Sum of electronic and thermal Energies -589.496121 Eh
Sum of electronic and thermal Enthalpies -589.495177 Eh
Sum of electronic and thermal Free Energies -589.567253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0340 -0.0960 0.1061 0.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1616 -100.7299 -99.0566 0.0600 -0.5456 -0.8086

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