GENERAL INFO

Title: 000016664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12259
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: -354.445454472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1025 0.0001 -0.0143 0.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1960 -60.7496 -60.8223 0.1707 -0.3820 0.3338

JOB |

Energies

Energy Value Units
SCF Done: -354.445474662 Eh
Zero-point correction 0.269211 Eh
Thermal correction to Energy 0.281792 Eh
Thermal correction to Enthalpy 0.282736 Eh
Thermal correction to Gibbs Free Energy 0.230153 Eh
Sum of electronic and zero-point Energies -354.176263 Eh
Sum of electronic and thermal Energies -354.163683 Eh
Sum of electronic and thermal Enthalpies -354.162739 Eh
Sum of electronic and thermal Free Energies -354.215322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1025 0.0000 0.0147 0.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1951 -60.7322 -60.8359 -0.1598 -0.3868 -0.3304

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