GENERAL INFO

Title: 000092984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.221351872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 -0.3881 0.0275 0.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4762 -59.5959 -58.0218 -0.4164 -0.2435 0.1827

JOB |

Energies

Energy Value Units
SCF Done: -353.221374890 Eh
Zero-point correction 0.244597 Eh
Thermal correction to Energy 0.256664 Eh
Thermal correction to Enthalpy 0.257608 Eh
Thermal correction to Gibbs Free Energy 0.207231 Eh
Sum of electronic and zero-point Energies -352.976778 Eh
Sum of electronic and thermal Energies -352.964711 Eh
Sum of electronic and thermal Enthalpies -352.963767 Eh
Sum of electronic and thermal Free Energies -353.014144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 0.3888 -0.0172 0.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5014 -59.6017 -58.0024 0.3852 0.1149 0.1718

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