GENERAL INFO

Title: 000076296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -601.195517028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 3.3020 -0.2850 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2729 -106.9193 -87.7310 0.2211 0.0041 1.2843

JOB |

Energies

Energy Value Units
SCF Done: -601.195526994 Eh
Zero-point correction 0.336859 Eh
Thermal correction to Energy 0.354177 Eh
Thermal correction to Enthalpy 0.355121 Eh
Thermal correction to Gibbs Free Energy 0.288723 Eh
Sum of electronic and zero-point Energies -600.858668 Eh
Sum of electronic and thermal Energies -600.841350 Eh
Sum of electronic and thermal Enthalpies -600.840406 Eh
Sum of electronic and thermal Free Energies -600.906804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -3.3088 -0.2084 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2687 -107.7824 -87.6758 -0.0450 -0.0234 -0.8174

Report data Creative Commons License
This HTML file Creative Commons License