GENERAL INFO

Title: 000252327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18
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: -353.260245911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 0.0557 0.0672 0.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7042 -59.6090 -58.3403 0.0328 0.3874 -0.3307

JOB |

Energies

Energy Value Units
SCF Done: -353.260234761 Eh
Zero-point correction 0.248980 Eh
Thermal correction to Energy 0.259327 Eh
Thermal correction to Enthalpy 0.260271 Eh
Thermal correction to Gibbs Free Energy 0.214515 Eh
Sum of electronic and zero-point Energies -353.011254 Eh
Sum of electronic and thermal Energies -353.000908 Eh
Sum of electronic and thermal Enthalpies -352.999964 Eh
Sum of electronic and thermal Free Energies -353.045720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0324 -0.0565 -0.0668 0.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7077 -59.6140 -58.3290 -0.0366 -0.3765 -0.3153

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