GENERAL INFO

Title: 000202160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121370
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: -485.786556086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2733 -0.5596 -0.5640 0.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2878 -76.2158 -75.6096 0.8480 1.0857 -1.3440

JOB |

Energies

Energy Value Units
SCF Done: -485.786593235 Eh
Zero-point correction 0.299963 Eh
Thermal correction to Energy 0.312701 Eh
Thermal correction to Enthalpy 0.313646 Eh
Thermal correction to Gibbs Free Energy 0.261246 Eh
Sum of electronic and zero-point Energies -485.486630 Eh
Sum of electronic and thermal Energies -485.473892 Eh
Sum of electronic and thermal Enthalpies -485.472948 Eh
Sum of electronic and thermal Free Energies -485.525347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 -0.5164 -0.5941 0.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2182 -76.0525 -75.8641 0.7225 1.1052 -1.4131

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