GENERAL INFO

Title: 000047397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30251
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: -526.259708007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3543 0.6774 1.3014 1.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2886 -80.0152 -87.4409 2.0756 0.0128 0.2911

JOB |

Energies

Energy Value Units
SCF Done: -526.259719747 Eh
Zero-point correction 0.344351 Eh
Thermal correction to Energy 0.361359 Eh
Thermal correction to Enthalpy 0.362303 Eh
Thermal correction to Gibbs Free Energy 0.299968 Eh
Sum of electronic and zero-point Energies -525.915368 Eh
Sum of electronic and thermal Energies -525.898361 Eh
Sum of electronic and thermal Enthalpies -525.897416 Eh
Sum of electronic and thermal Free Energies -525.959752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1374 -0.7732 -1.2887 1.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0556 -79.1810 -87.5243 -0.6567 0.0317 0.1581

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