GENERAL INFO

Title: 000088242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56623
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: -352.044786242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 -0.0119 0.0332 0.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6175 -56.0055 -58.1351 0.1596 -0.5310 -0.4443

JOB |

Energies

Energy Value Units
SCF Done: -352.044784548 Eh
Zero-point correction 0.226505 Eh
Thermal correction to Energy 0.236621 Eh
Thermal correction to Enthalpy 0.237565 Eh
Thermal correction to Gibbs Free Energy 0.191609 Eh
Sum of electronic and zero-point Energies -351.818279 Eh
Sum of electronic and thermal Energies -351.808163 Eh
Sum of electronic and thermal Enthalpies -351.807219 Eh
Sum of electronic and thermal Free Energies -351.853176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 0.0105 0.0339 0.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6173 -56.0237 -58.1146 0.1582 0.5529 0.4670

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