GENERAL INFO

Title: 000051946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34211
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: -562.319154191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8821 0.0183 0.3995 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0885 -77.0062 -71.3057 -0.6443 0.0319 -0.0927

JOB |

Energies

Energy Value Units
SCF Done: -562.319122600 Eh
Zero-point correction 0.322931 Eh
Thermal correction to Energy 0.337930 Eh
Thermal correction to Enthalpy 0.338874 Eh
Thermal correction to Gibbs Free Energy 0.281646 Eh
Sum of electronic and zero-point Energies -561.996192 Eh
Sum of electronic and thermal Energies -561.981193 Eh
Sum of electronic and thermal Enthalpies -561.980249 Eh
Sum of electronic and thermal Free Energies -562.037477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3370 0.0800 -0.4593 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8964 -77.0083 -71.3033 0.3672 0.0714 -0.2350

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