GENERAL INFO

Title: 000136827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69276
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: -354.444915059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 0.0025 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6657 -61.3750 -60.4635 0.0000 0.0000 -0.0667

JOB |

Energies

Energy Value Units
SCF Done: -354.444880508 Eh
Zero-point correction 0.268420 Eh
Thermal correction to Energy 0.281188 Eh
Thermal correction to Enthalpy 0.282132 Eh
Thermal correction to Gibbs Free Energy 0.228396 Eh
Sum of electronic and zero-point Energies -354.176461 Eh
Sum of electronic and thermal Energies -354.163692 Eh
Sum of electronic and thermal Enthalpies -354.162748 Eh
Sum of electronic and thermal Free Energies -354.216485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0006 -0.0021 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6657 -61.3797 -60.4590 0.0000 0.0000 0.0013

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