GENERAL INFO

Title: 000143006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75943
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: -352.035585462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 -0.2238 0.1386 0.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2273 -57.0018 -57.9965 -0.1318 -0.8830 -0.2116

JOB |

Energies

Energy Value Units
SCF Done: -352.035599312 Eh
Zero-point correction 0.225920 Eh
Thermal correction to Energy 0.236075 Eh
Thermal correction to Enthalpy 0.237019 Eh
Thermal correction to Gibbs Free Energy 0.190563 Eh
Sum of electronic and zero-point Energies -351.809679 Eh
Sum of electronic and thermal Energies -351.799525 Eh
Sum of electronic and thermal Enthalpies -351.798580 Eh
Sum of electronic and thermal Free Energies -351.845036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1143 0.2297 0.1333 0.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2529 -57.0045 -57.9778 -0.1092 0.8997 0.2027

Report data Creative Commons License
This HTML file Creative Commons License