GENERAL INFO

Title: 000027733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -526.225121618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7368 0.3170 0.5230 0.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8279 -83.5099 -84.3343 0.4256 -0.0846 -0.5841

JOB |

Energies

Energy Value Units
SCF Done: -526.225108164 Eh
Zero-point correction 0.346641 Eh
Thermal correction to Energy 0.363173 Eh
Thermal correction to Enthalpy 0.364117 Eh
Thermal correction to Gibbs Free Energy 0.301801 Eh
Sum of electronic and zero-point Energies -525.878467 Eh
Sum of electronic and thermal Energies -525.861935 Eh
Sum of electronic and thermal Enthalpies -525.860991 Eh
Sum of electronic and thermal Free Energies -525.923307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7530 -0.2644 0.5289 0.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7720 -83.4352 -84.3836 0.4604 0.0606 0.5425

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