GENERAL INFO

Title: 000028458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24
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: -432.946845773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1262 -0.0474 0.0363 0.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0831 -74.4969 -73.4463 -0.0048 -0.0093 -0.2132

JOB |

Energies

Energy Value Units
SCF Done: -432.946825047 Eh
Zero-point correction 0.324307 Eh
Thermal correction to Energy 0.339815 Eh
Thermal correction to Enthalpy 0.340759 Eh
Thermal correction to Gibbs Free Energy 0.280435 Eh
Sum of electronic and zero-point Energies -432.622518 Eh
Sum of electronic and thermal Energies -432.607010 Eh
Sum of electronic and thermal Enthalpies -432.606066 Eh
Sum of electronic and thermal Free Energies -432.666390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1259 0.0463 0.0386 0.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0799 -74.5131 -73.4307 -0.0068 0.0047 0.1668

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