GENERAL INFO

Title: 000226422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26
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: -662.486639381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 0.2861 -0.1244 0.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7127 -102.4953 -109.2734 -0.2761 -1.1975 -1.8080

JOB |

Energies

Energy Value Units
SCF Done: -662.486534862 Eh
Zero-point correction 0.382609 Eh
Thermal correction to Energy 0.400286 Eh
Thermal correction to Enthalpy 0.401230 Eh
Thermal correction to Gibbs Free Energy 0.338818 Eh
Sum of electronic and zero-point Energies -662.103926 Eh
Sum of electronic and thermal Energies -662.086249 Eh
Sum of electronic and thermal Enthalpies -662.085305 Eh
Sum of electronic and thermal Free Energies -662.147717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 0.2942 0.1365 0.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0872 -102.3824 -109.0529 0.8115 -1.8305 1.6754

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