GENERAL INFO

Title: 000010988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -448.966909222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 0.4366 0.8751 0.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1427 -73.7417 -72.6829 -0.0576 -0.6292 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -448.966903027 Eh
Zero-point correction 0.312850 Eh
Thermal correction to Energy 0.328222 Eh
Thermal correction to Enthalpy 0.329166 Eh
Thermal correction to Gibbs Free Energy 0.269166 Eh
Sum of electronic and zero-point Energies -448.654054 Eh
Sum of electronic and thermal Energies -448.638681 Eh
Sum of electronic and thermal Enthalpies -448.637737 Eh
Sum of electronic and thermal Free Energies -448.697737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0609 0.4189 0.8828 0.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1642 -73.6842 -72.7573 -0.0816 -0.6428 -1.9724

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