GENERAL INFO

Title: 000138092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70475
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: -352.036230248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0880 0.2685 -0.0288 0.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4862 -56.8545 -58.0174 0.2225 -1.5382 0.3466

JOB |

Energies

Energy Value Units
SCF Done: -352.036235275 Eh
Zero-point correction 0.227064 Eh
Thermal correction to Energy 0.236849 Eh
Thermal correction to Enthalpy 0.237793 Eh
Thermal correction to Gibbs Free Energy 0.192049 Eh
Sum of electronic and zero-point Energies -351.809171 Eh
Sum of electronic and thermal Energies -351.799386 Eh
Sum of electronic and thermal Enthalpies -351.798442 Eh
Sum of electronic and thermal Free Energies -351.844186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0873 -0.2703 -0.0101 0.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5057 -56.9237 -57.9317 0.3564 1.5327 -0.4240

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