GENERAL INFO

Title: 000200463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120131
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: -485.799181735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6372 0.2214 0.9615 1.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3295 -76.5389 -75.8523 0.4136 -0.6245 -0.4270

JOB |

Energies

Energy Value Units
SCF Done: -485.799119490 Eh
Zero-point correction 0.298001 Eh
Thermal correction to Energy 0.311908 Eh
Thermal correction to Enthalpy 0.312852 Eh
Thermal correction to Gibbs Free Energy 0.256647 Eh
Sum of electronic and zero-point Energies -485.501119 Eh
Sum of electronic and thermal Energies -485.487212 Eh
Sum of electronic and thermal Enthalpies -485.486268 Eh
Sum of electronic and thermal Free Energies -485.542472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6364 -0.2219 -0.9621 1.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5469 -75.9575 -76.4376 -0.7704 -0.4429 0.5332

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