GENERAL INFO

Title: 000081203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16
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: -352.013618165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4194 0.6307 -0.1656 0.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2693 -56.3815 -57.9545 -0.7415 2.5755 0.5786

JOB |

Energies

Energy Value Units
SCF Done: -352.013658252 Eh
Zero-point correction 0.222141 Eh
Thermal correction to Energy 0.233988 Eh
Thermal correction to Enthalpy 0.234932 Eh
Thermal correction to Gibbs Free Energy 0.183292 Eh
Sum of electronic and zero-point Energies -351.791517 Eh
Sum of electronic and thermal Energies -351.779670 Eh
Sum of electronic and thermal Enthalpies -351.778726 Eh
Sum of electronic and thermal Free Energies -351.830366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4361 -0.5824 0.2673 0.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0870 -56.2092 -58.2918 0.3793 -2.5693 0.2235

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