GENERAL INFO

Title: 000145048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2
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: -541.060863303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 -0.3308 -0.0070 0.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9090 -82.3682 -80.7192 -0.4402 0.2418 0.2793

JOB |

Energies

Energy Value Units
SCF Done: -541.060868203 Eh
Zero-point correction 0.319055 Eh
Thermal correction to Energy 0.331654 Eh
Thermal correction to Enthalpy 0.332598 Eh
Thermal correction to Gibbs Free Energy 0.281562 Eh
Sum of electronic and zero-point Energies -540.741813 Eh
Sum of electronic and thermal Energies -540.729215 Eh
Sum of electronic and thermal Enthalpies -540.728271 Eh
Sum of electronic and thermal Free Energies -540.779306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.3311 0.0191 0.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8564 -82.4328 -80.7004 0.3508 -0.2102 0.2277

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