GENERAL INFO

Title: 000018937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13193
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: -351.980295865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1098 0.2882 -0.0064 1.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7239 -57.5540 -57.6647 0.9070 -0.0200 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -351.980297684 Eh
Zero-point correction 0.222647 Eh
Thermal correction to Energy 0.234581 Eh
Thermal correction to Enthalpy 0.235525 Eh
Thermal correction to Gibbs Free Energy 0.184054 Eh
Sum of electronic and zero-point Energies -351.757651 Eh
Sum of electronic and thermal Energies -351.745717 Eh
Sum of electronic and thermal Enthalpies -351.744773 Eh
Sum of electronic and thermal Free Energies -351.796243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1094 0.2898 0.0000 1.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2692 -57.5585 -57.6649 0.8167 -0.0046 -0.0031

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