GENERAL INFO

Title: 000015716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11234
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: -352.045378111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 0.2193 0.0281 0.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0627 -56.3208 -58.3704 0.6064 0.1483 0.7250

JOB |

Energies

Energy Value Units
SCF Done: -352.045364093 Eh
Zero-point correction 0.225564 Eh
Thermal correction to Energy 0.235736 Eh
Thermal correction to Enthalpy 0.236680 Eh
Thermal correction to Gibbs Free Energy 0.191105 Eh
Sum of electronic and zero-point Energies -351.819800 Eh
Sum of electronic and thermal Energies -351.809628 Eh
Sum of electronic and thermal Enthalpies -351.808684 Eh
Sum of electronic and thermal Free Energies -351.854259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0655 -0.2226 -0.0315 0.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9993 -56.4188 -58.3492 -0.6489 -0.2004 0.7415

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