GENERAL INFO

Title: 000016665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12258
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: -354.445506354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0354 -0.0718 0.1140 0.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5385 -60.9265 -60.5421 -0.0309 -0.0086 0.0328

JOB |

Energies

Energy Value Units
SCF Done: -354.445474820 Eh
Zero-point correction 0.269289 Eh
Thermal correction to Energy 0.281890 Eh
Thermal correction to Enthalpy 0.282834 Eh
Thermal correction to Gibbs Free Energy 0.230140 Eh
Sum of electronic and zero-point Energies -354.176185 Eh
Sum of electronic and thermal Energies -354.163585 Eh
Sum of electronic and thermal Enthalpies -354.162641 Eh
Sum of electronic and thermal Free Energies -354.215334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0363 0.0647 0.1178 0.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5385 -60.9188 -60.5398 -0.0257 0.0086 -0.0499

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