GENERAL INFO

Title: 000136780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69314
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: -351.990311298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1951 0.0092 0.0006 0.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2158 -57.5004 -58.5503 1.9706 0.0014 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -351.990268858 Eh
Zero-point correction 0.221361 Eh
Thermal correction to Energy 0.233826 Eh
Thermal correction to Enthalpy 0.234770 Eh
Thermal correction to Gibbs Free Energy 0.182241 Eh
Sum of electronic and zero-point Energies -351.768908 Eh
Sum of electronic and thermal Energies -351.756443 Eh
Sum of electronic and thermal Enthalpies -351.755499 Eh
Sum of electronic and thermal Free Energies -351.808027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1953 -0.0024 -0.0006 0.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0580 -57.6348 -58.5503 -1.7353 -0.0014 -0.0003

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