GENERAL INFO

Title: 000076492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48744
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: -353.229064122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3144 0.5230 0.2779 0.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7116 -58.7962 -58.2999 -1.1271 1.2213 -0.6132

JOB |

Energies

Energy Value Units
SCF Done: -353.229004533 Eh
Zero-point correction 0.245703 Eh
Thermal correction to Energy 0.257710 Eh
Thermal correction to Enthalpy 0.258655 Eh
Thermal correction to Gibbs Free Energy 0.206947 Eh
Sum of electronic and zero-point Energies -352.983302 Eh
Sum of electronic and thermal Energies -352.971294 Eh
Sum of electronic and thermal Enthalpies -352.970350 Eh
Sum of electronic and thermal Free Energies -353.022057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3132 0.5072 0.3069 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7821 -58.7501 -58.3324 -1.2176 1.1172 -0.6452

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