GENERAL INFO

Title: 000088150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56691
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: -353.229452454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.0705 -0.0411 0.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8325 -60.6824 -57.8840 0.5294 0.2510 0.3084

JOB |

Energies

Energy Value Units
SCF Done: -353.229474042 Eh
Zero-point correction 0.244867 Eh
Thermal correction to Energy 0.257090 Eh
Thermal correction to Enthalpy 0.258034 Eh
Thermal correction to Gibbs Free Energy 0.207104 Eh
Sum of electronic and zero-point Energies -352.984607 Eh
Sum of electronic and thermal Energies -352.972384 Eh
Sum of electronic and thermal Enthalpies -352.971440 Eh
Sum of electronic and thermal Free Energies -353.022370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0808 0.0101 0.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8328 -59.9534 -58.6166 0.2463 -0.5094 1.2782

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