GENERAL INFO

Title: 000029638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22280
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: -353.258951896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 0.0226 0.0946 0.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4046 -59.4524 -58.3399 0.4532 0.2510 -0.2697

JOB |

Energies

Energy Value Units
SCF Done: -353.258934636 Eh
Zero-point correction 0.249658 Eh
Thermal correction to Energy 0.259887 Eh
Thermal correction to Enthalpy 0.260832 Eh
Thermal correction to Gibbs Free Energy 0.214850 Eh
Sum of electronic and zero-point Energies -353.009277 Eh
Sum of electronic and thermal Energies -352.999047 Eh
Sum of electronic and thermal Enthalpies -352.998103 Eh
Sum of electronic and thermal Free Energies -353.044085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 0.0215 -0.0947 0.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4101 -59.4450 -58.3413 -0.4515 0.2429 0.2787

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