GENERAL INFO

Title: 000136144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69870
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: -431.737558223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -0.0036 -0.0070 0.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9441 -71.7793 -72.1419 0.0960 0.1546 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -431.737537445 Eh
Zero-point correction 0.308146 Eh
Thermal correction to Energy 0.320031 Eh
Thermal correction to Enthalpy 0.320975 Eh
Thermal correction to Gibbs Free Energy 0.271356 Eh
Sum of electronic and zero-point Energies -431.429391 Eh
Sum of electronic and thermal Energies -431.417507 Eh
Sum of electronic and thermal Enthalpies -431.416563 Eh
Sum of electronic and thermal Free Energies -431.466182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -0.0035 -0.0069 0.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9405 -71.7837 -72.1421 0.1001 0.1533 -0.0169

Report data Creative Commons License
This HTML file Creative Commons License