GENERAL INFO

Title: 000070711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -527.457016339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8480 0.3279 0.1763 0.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1499 -85.8816 -84.3985 0.2436 0.7604 -1.6450

JOB |

Energies

Energy Value Units
SCF Done: -527.457073422 Eh
Zero-point correction 0.368787 Eh
Thermal correction to Energy 0.386740 Eh
Thermal correction to Enthalpy 0.387685 Eh
Thermal correction to Gibbs Free Energy 0.320790 Eh
Sum of electronic and zero-point Energies -527.088287 Eh
Sum of electronic and thermal Energies -527.070333 Eh
Sum of electronic and thermal Enthalpies -527.069389 Eh
Sum of electronic and thermal Free Energies -527.136284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8489 0.3471 0.1311 0.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1307 -86.2546 -84.0361 0.3318 0.6993 -1.4262

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