GENERAL INFO

Title: 000232462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22
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: -431.757986084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0388 0.0000 0.0232 0.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5906 -72.8029 -72.0556 0.0000 -0.4098 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -431.757991959 Eh
Zero-point correction 0.303976 Eh
Thermal correction to Energy 0.316246 Eh
Thermal correction to Enthalpy 0.317190 Eh
Thermal correction to Gibbs Free Energy 0.267428 Eh
Sum of electronic and zero-point Energies -431.454016 Eh
Sum of electronic and thermal Energies -431.441746 Eh
Sum of electronic and thermal Enthalpies -431.440802 Eh
Sum of electronic and thermal Free Energies -431.490564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 0.0000 0.0225 0.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6041 -72.8029 -72.0437 0.0000 -0.3864 0.0000

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