GENERAL INFO

Title: 000017835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24
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: -432.947232497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 0.0861 0.0388 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1252 -74.0297 -73.7261 0.2710 -0.2708 0.9203

JOB |

Energies

Energy Value Units
SCF Done: -432.947229902 Eh
Zero-point correction 0.325049 Eh
Thermal correction to Energy 0.340369 Eh
Thermal correction to Enthalpy 0.341313 Eh
Thermal correction to Gibbs Free Energy 0.281660 Eh
Sum of electronic and zero-point Energies -432.622181 Eh
Sum of electronic and thermal Energies -432.606861 Eh
Sum of electronic and thermal Enthalpies -432.605917 Eh
Sum of electronic and thermal Free Energies -432.665570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 -0.0846 0.0403 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1186 -74.0691 -73.6883 0.2981 0.2442 -0.9192

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