GENERAL INFO

Title: 000144230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77371
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: -351.991383982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1745 -0.1285 0.0298 0.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7603 -55.3701 -58.1215 -3.7597 -0.1811 0.0865

JOB |

Energies

Energy Value Units
SCF Done: -351.991390416 Eh
Zero-point correction 0.221466 Eh
Thermal correction to Energy 0.233187 Eh
Thermal correction to Enthalpy 0.234131 Eh
Thermal correction to Gibbs Free Energy 0.184171 Eh
Sum of electronic and zero-point Energies -351.769925 Eh
Sum of electronic and thermal Energies -351.758204 Eh
Sum of electronic and thermal Enthalpies -351.757259 Eh
Sum of electronic and thermal Free Energies -351.807219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1746 -0.1281 0.0308 0.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7263 -55.3714 -58.1227 -3.7720 -0.1483 0.0655

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