GENERAL INFO

Title: 000219797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N
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: -485.833845214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2768 0.5726 0.7001 0.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4262 -77.2483 -75.0379 -0.5268 -0.1742 -1.5967

JOB |

Energies

Energy Value Units
SCF Done: -485.833810989 Eh
Zero-point correction 0.302491 Eh
Thermal correction to Energy 0.314819 Eh
Thermal correction to Enthalpy 0.315763 Eh
Thermal correction to Gibbs Free Energy 0.262876 Eh
Sum of electronic and zero-point Energies -485.531320 Eh
Sum of electronic and thermal Energies -485.518992 Eh
Sum of electronic and thermal Enthalpies -485.518048 Eh
Sum of electronic and thermal Free Energies -485.570935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 0.5925 -0.6783 0.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4429 -77.3772 -74.9368 0.5782 -0.1673 1.5385

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