GENERAL INFO

Title: 000051806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34283
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: -354.444530572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -0.0845 0.0351 0.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8683 -60.3738 -60.7661 0.1086 0.0874 -0.2667

JOB |

Energies

Energy Value Units
SCF Done: -354.444551496 Eh
Zero-point correction 0.269369 Eh
Thermal correction to Energy 0.281909 Eh
Thermal correction to Enthalpy 0.282853 Eh
Thermal correction to Gibbs Free Energy 0.230474 Eh
Sum of electronic and zero-point Energies -354.175183 Eh
Sum of electronic and thermal Energies -354.162643 Eh
Sum of electronic and thermal Enthalpies -354.161699 Eh
Sum of electronic and thermal Free Energies -354.214078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -0.0854 0.0329 0.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8682 -60.3576 -60.7779 0.1134 0.0846 -0.2578

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