GENERAL INFO

Title: 000111177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.387013630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8357 -0.2438 1.7368 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3161 -70.2173 -72.1353 0.8875 6.0415 -0.3008

JOB |

Energies

Energy Value Units
SCF Done: -483.387046950 Eh
Zero-point correction 0.248592 Eh
Thermal correction to Energy 0.263550 Eh
Thermal correction to Enthalpy 0.264494 Eh
Thermal correction to Gibbs Free Energy 0.204420 Eh
Sum of electronic and zero-point Energies -483.138455 Eh
Sum of electronic and thermal Energies -483.123497 Eh
Sum of electronic and thermal Enthalpies -483.122553 Eh
Sum of electronic and thermal Free Energies -483.182627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9741 -0.0780 1.3087 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3020 -70.3794 -71.0275 1.3176 -2.6544 0.3862

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