GENERAL INFO

Title: 000018312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.439502695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 0.1482 0.0735 0.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0127 -60.7699 -61.0633 0.3275 -0.0686 0.1265

JOB |

Energies

Energy Value Units
SCF Done: -354.439271311 Eh
Zero-point correction 0.269020 Eh
Thermal correction to Energy 0.281514 Eh
Thermal correction to Enthalpy 0.282459 Eh
Thermal correction to Gibbs Free Energy 0.230856 Eh
Sum of electronic and zero-point Energies -354.170251 Eh
Sum of electronic and thermal Energies -354.157757 Eh
Sum of electronic and thermal Enthalpies -354.156813 Eh
Sum of electronic and thermal Free Energies -354.208415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 -0.1298 -0.1048 0.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0118 -60.8261 -61.0016 -0.3349 -0.0011 0.1878

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