GENERAL INFO

Title: 000141845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -488.225484069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3501 0.2117 -0.3537 1.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1814 -80.4945 -76.6785 2.7707 0.1701 1.5332

JOB |

Energies

Energy Value Units
SCF Done: -488.225516256 Eh
Zero-point correction 0.341248 Eh
Thermal correction to Energy 0.358156 Eh
Thermal correction to Enthalpy 0.359100 Eh
Thermal correction to Gibbs Free Energy 0.294811 Eh
Sum of electronic and zero-point Energies -487.884268 Eh
Sum of electronic and thermal Energies -487.867361 Eh
Sum of electronic and thermal Enthalpies -487.866417 Eh
Sum of electronic and thermal Free Energies -487.930705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3494 -0.1856 0.3699 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2065 -80.2511 -76.9437 -2.7942 0.0717 1.8131

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