GENERAL INFO

Title: 000142132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76616
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: -351.989784177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2108 -0.2068 -0.2341 0.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6317 -58.2288 -57.7774 -0.1527 0.4156 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -351.989718912 Eh
Zero-point correction 0.222739 Eh
Thermal correction to Energy 0.234057 Eh
Thermal correction to Enthalpy 0.235001 Eh
Thermal correction to Gibbs Free Energy 0.185148 Eh
Sum of electronic and zero-point Energies -351.766980 Eh
Sum of electronic and thermal Energies -351.755662 Eh
Sum of electronic and thermal Enthalpies -351.754718 Eh
Sum of electronic and thermal Free Energies -351.804571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2032 0.1807 0.2605 0.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6629 -58.2214 -57.8123 0.3081 -0.2962 -0.0754

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