GENERAL INFO

Title: 000007582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -525.092094093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1547 -0.3916 -0.7902 0.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5109 -83.0319 -82.6241 0.2448 0.0495 -2.1452

JOB |

Energies

Energy Value Units
SCF Done: -525.092143241 Eh
Zero-point correction 0.331327 Eh
Thermal correction to Energy 0.343467 Eh
Thermal correction to Enthalpy 0.344411 Eh
Thermal correction to Gibbs Free Energy 0.293489 Eh
Sum of electronic and zero-point Energies -524.760816 Eh
Sum of electronic and thermal Energies -524.748676 Eh
Sum of electronic and thermal Enthalpies -524.747732 Eh
Sum of electronic and thermal Free Energies -524.798655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 0.3690 0.7979 0.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5144 -82.9311 -82.7605 -0.2910 -0.0860 -2.1752

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