GENERAL INFO

Title: 000031142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1
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: -485.818934468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 -0.8364 -0.5863 1.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4601 -75.9705 -77.5833 -2.0185 -1.0126 -1.4923

JOB |

Energies

Energy Value Units
SCF Done: -485.818894334 Eh
Zero-point correction 0.299210 Eh
Thermal correction to Energy 0.312235 Eh
Thermal correction to Enthalpy 0.313179 Eh
Thermal correction to Gibbs Free Energy 0.261890 Eh
Sum of electronic and zero-point Energies -485.519684 Eh
Sum of electronic and thermal Energies -485.506660 Eh
Sum of electronic and thermal Enthalpies -485.505715 Eh
Sum of electronic and thermal Free Energies -485.557004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 0.8578 0.5490 1.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3730 -76.2116 -77.4932 1.9996 0.8614 -1.6188

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