GENERAL INFO

Title: 000112328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88102
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: -526.248787143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8401 0.5256 -1.2330 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9484 -86.0927 -82.7014 -4.2937 8.0585 1.1332

JOB |

Energies

Energy Value Units
SCF Done: -526.248847494 Eh
Zero-point correction 0.346589 Eh
Thermal correction to Energy 0.364330 Eh
Thermal correction to Enthalpy 0.365274 Eh
Thermal correction to Gibbs Free Energy 0.298331 Eh
Sum of electronic and zero-point Energies -525.902259 Eh
Sum of electronic and thermal Energies -525.884517 Eh
Sum of electronic and thermal Enthalpies -525.883573 Eh
Sum of electronic and thermal Free Energies -525.950517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 -0.5926 -1.1966 1.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0645 -86.2204 -82.7113 -4.6523 -7.6567 -0.9839

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