GENERAL INFO

Title: 000297713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2
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: -538.699466224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 -4.2954 -0.4181 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6221 -89.4219 -77.1566 9.8324 -7.8311 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -538.699465117 Eh
Zero-point correction 0.272496 Eh
Thermal correction to Energy 0.285636 Eh
Thermal correction to Enthalpy 0.286580 Eh
Thermal correction to Gibbs Free Energy 0.232241 Eh
Sum of electronic and zero-point Energies -538.426970 Eh
Sum of electronic and thermal Energies -538.413829 Eh
Sum of electronic and thermal Enthalpies -538.412885 Eh
Sum of electronic and thermal Free Energies -538.467224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 -4.3716 0.3811 4.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5917 -91.2429 -77.2991 -10.7737 -7.9284 -1.1883

Report data Creative Commons License
This HTML file Creative Commons License