GENERAL INFO

Title: 000117167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89730
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: -527.476324309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0678 0.7304 0.5955 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4892 -84.3371 -83.9524 -4.4468 -4.9562 -0.7608

JOB |

Energies

Energy Value Units
SCF Done: -527.476346373 Eh
Zero-point correction 0.369620 Eh
Thermal correction to Energy 0.387751 Eh
Thermal correction to Enthalpy 0.388695 Eh
Thermal correction to Gibbs Free Energy 0.321814 Eh
Sum of electronic and zero-point Energies -527.106726 Eh
Sum of electronic and thermal Energies -527.088595 Eh
Sum of electronic and thermal Enthalpies -527.087651 Eh
Sum of electronic and thermal Free Energies -527.154532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0638 -0.7609 0.5640 1.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4704 -84.4252 -83.9337 -4.7295 4.8387 0.7747

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