GENERAL INFO

Title: 000141725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73143
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: -352.024571673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1694 0.0001 -0.0598 0.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7885 -58.2447 -55.9336 0.0046 -0.9994 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -352.024570960 Eh
Zero-point correction 0.228005 Eh
Thermal correction to Energy 0.237003 Eh
Thermal correction to Enthalpy 0.237947 Eh
Thermal correction to Gibbs Free Energy 0.194313 Eh
Sum of electronic and zero-point Energies -351.796566 Eh
Sum of electronic and thermal Energies -351.787568 Eh
Sum of electronic and thermal Enthalpies -351.786624 Eh
Sum of electronic and thermal Free Energies -351.830258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1695 -0.0002 0.0595 0.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8020 -58.2448 -55.9293 -0.0015 0.9952 -0.0015

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