GENERAL INFO

Title: 000143850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77635
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: -432.935698548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0319 -0.0024 0.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1929 -74.3587 -74.1928 -0.0216 0.3577 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -432.935604068 Eh
Zero-point correction 0.323664 Eh
Thermal correction to Energy 0.338741 Eh
Thermal correction to Enthalpy 0.339685 Eh
Thermal correction to Gibbs Free Energy 0.283531 Eh
Sum of electronic and zero-point Energies -432.611940 Eh
Sum of electronic and thermal Energies -432.596863 Eh
Sum of electronic and thermal Enthalpies -432.595919 Eh
Sum of electronic and thermal Free Energies -432.652073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0322 -0.0002 0.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2278 -74.3599 -74.1571 -0.0017 -0.3032 -0.0010

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