GENERAL INFO

Title: 000108340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20
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: -506.623211938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -0.0337 -0.0462 0.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6247 -77.4939 -84.6673 -0.6104 -0.2729 -0.4306

JOB |

Energies

Energy Value Units
SCF Done: -506.623205718 Eh
Zero-point correction 0.291192 Eh
Thermal correction to Energy 0.305729 Eh
Thermal correction to Enthalpy 0.306673 Eh
Thermal correction to Gibbs Free Energy 0.250784 Eh
Sum of electronic and zero-point Energies -506.332014 Eh
Sum of electronic and thermal Energies -506.317476 Eh
Sum of electronic and thermal Enthalpies -506.316532 Eh
Sum of electronic and thermal Free Energies -506.372421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 0.0295 -0.0487 0.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5786 -77.5281 -84.6774 -0.3475 0.5104 0.0125

Report data Creative Commons License
This HTML file Creative Commons License