GENERAL INFO

Title: 000142782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22
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: -431.732595551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -0.0008 -0.0639 0.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0785 -70.6745 -74.0605 0.4658 -0.3280 0.0910

JOB |

Energies

Energy Value Units
SCF Done: -431.732585587 Eh
Zero-point correction 0.301612 Eh
Thermal correction to Energy 0.316765 Eh
Thermal correction to Enthalpy 0.317709 Eh
Thermal correction to Gibbs Free Energy 0.258991 Eh
Sum of electronic and zero-point Energies -431.430973 Eh
Sum of electronic and thermal Energies -431.415821 Eh
Sum of electronic and thermal Enthalpies -431.414876 Eh
Sum of electronic and thermal Free Energies -431.473594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.0008 0.0638 0.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0274 -70.7313 -74.0546 -0.4913 0.2963 0.1995

Report data Creative Commons License
This HTML file Creative Commons License