GENERAL INFO

Title: 000193021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -527.850966582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2679 0.2265 -0.2479 7.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4074 -72.6004 -74.7542 -0.7648 -0.8749 0.1379

JOB |

Energies

Energy Value Units
SCF Done: -527.850923442 Eh
Zero-point correction 0.384359 Eh
Thermal correction to Energy 0.402113 Eh
Thermal correction to Enthalpy 0.403057 Eh
Thermal correction to Gibbs Free Energy 0.338566 Eh
Sum of electronic and zero-point Energies -527.466564 Eh
Sum of electronic and thermal Energies -527.448811 Eh
Sum of electronic and thermal Enthalpies -527.447867 Eh
Sum of electronic and thermal Free Energies -527.512357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2362 0.3169 0.0571 7.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4694 -72.7053 -74.6862 0.4434 -0.5727 -0.4475

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