GENERAL INFO

Title: 000144637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77059
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: -589.939909854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 -0.0130 -0.0134 0.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9480 -102.3818 -100.3063 0.2290 0.4431 -0.5343

JOB |

Energies

Energy Value Units
SCF Done: -589.939857014 Eh
Zero-point correction 0.435263 Eh
Thermal correction to Energy 0.455882 Eh
Thermal correction to Enthalpy 0.456826 Eh
Thermal correction to Gibbs Free Energy 0.386044 Eh
Sum of electronic and zero-point Energies -589.504594 Eh
Sum of electronic and thermal Energies -589.483975 Eh
Sum of electronic and thermal Enthalpies -589.483031 Eh
Sum of electronic and thermal Free Energies -589.553813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0565 0.0070 0.0165 0.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9986 -102.3473 -100.2942 -0.5802 -0.4433 -0.3134

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