GENERAL INFO

Title: 000142874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76039
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: -352.010401319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0197 -1.2183 -0.0203 1.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2101 -56.4602 -58.8320 -0.0245 3.1896 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -352.010329468 Eh
Zero-point correction 0.222647 Eh
Thermal correction to Energy 0.233256 Eh
Thermal correction to Enthalpy 0.234200 Eh
Thermal correction to Gibbs Free Energy 0.186219 Eh
Sum of electronic and zero-point Energies -351.787682 Eh
Sum of electronic and thermal Energies -351.777074 Eh
Sum of electronic and thermal Enthalpies -351.776130 Eh
Sum of electronic and thermal Free Energies -351.824111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 -1.2185 0.0076 1.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8467 -56.5152 -59.1953 0.0002 3.0750 0.0589

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