GENERAL INFO

Title: 000140163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73910
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: -353.232531407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1368 -0.1888 -0.1231 0.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8242 -57.6344 -60.0239 -0.9865 -1.0103 0.5885

JOB |

Energies

Energy Value Units
SCF Done: -353.232521903 Eh
Zero-point correction 0.245261 Eh
Thermal correction to Energy 0.257780 Eh
Thermal correction to Enthalpy 0.258724 Eh
Thermal correction to Gibbs Free Energy 0.205448 Eh
Sum of electronic and zero-point Energies -352.987261 Eh
Sum of electronic and thermal Energies -352.974742 Eh
Sum of electronic and thermal Enthalpies -352.973798 Eh
Sum of electronic and thermal Free Energies -353.027074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1380 0.1778 -0.1371 0.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7898 -57.7577 -59.9313 -0.9148 1.0849 -0.7548

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