GENERAL INFO

Title: 000050462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -562.310320741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6675 1.2747 1.0512 12.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5318 -71.8548 -79.7490 3.9048 -0.2353 -1.2124

JOB |

Energies

Energy Value Units
SCF Done: -562.310265839 Eh
Zero-point correction 0.324110 Eh
Thermal correction to Energy 0.339505 Eh
Thermal correction to Enthalpy 0.340449 Eh
Thermal correction to Gibbs Free Energy 0.280147 Eh
Sum of electronic and zero-point Energies -561.986156 Eh
Sum of electronic and thermal Energies -561.970761 Eh
Sum of electronic and thermal Enthalpies -561.969816 Eh
Sum of electronic and thermal Free Energies -562.030119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4476 -1.2658 0.8716 11.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6326 -72.1871 -79.5188 3.1530 0.9130 1.8914

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