GENERAL INFO

Title: 000013190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10217
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: -431.724853034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5462 0.0449 -0.1618 0.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1147 -73.6240 -70.0473 0.4139 0.1984 0.8999

JOB |

Energies

Energy Value Units
SCF Done: -431.724917279 Eh
Zero-point correction 0.301867 Eh
Thermal correction to Energy 0.316833 Eh
Thermal correction to Enthalpy 0.317777 Eh
Thermal correction to Gibbs Free Energy 0.258124 Eh
Sum of electronic and zero-point Energies -431.423050 Eh
Sum of electronic and thermal Energies -431.408085 Eh
Sum of electronic and thermal Enthalpies -431.407141 Eh
Sum of electronic and thermal Free Energies -431.466793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 0.0239 -0.1660 0.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2552 -73.3491 -70.3219 0.4335 0.1642 1.3127

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