GENERAL INFO

Title: 000016656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12266
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: -354.445564792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0070 0.0487 0.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4424 -60.9451 -61.1209 0.0570 -0.1618 0.2501

JOB |

Energies

Energy Value Units
SCF Done: -354.445570251 Eh
Zero-point correction 0.268696 Eh
Thermal correction to Energy 0.281181 Eh
Thermal correction to Enthalpy 0.282126 Eh
Thermal correction to Gibbs Free Energy 0.230506 Eh
Sum of electronic and zero-point Energies -354.176875 Eh
Sum of electronic and thermal Energies -354.164389 Eh
Sum of electronic and thermal Enthalpies -354.163445 Eh
Sum of electronic and thermal Free Energies -354.215064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0062 0.0489 0.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4418 -60.9344 -61.1323 0.0479 -0.1665 0.2459

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