GENERAL INFO

Title: 000097013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2
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: -538.700345957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3889 3.3199 0.3738 3.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0605 -92.5353 -76.4544 2.4785 0.2777 -1.8255

JOB |

Energies

Energy Value Units
SCF Done: -538.700323779 Eh
Zero-point correction 0.272377 Eh
Thermal correction to Energy 0.284410 Eh
Thermal correction to Enthalpy 0.285354 Eh
Thermal correction to Gibbs Free Energy 0.234447 Eh
Sum of electronic and zero-point Energies -538.427947 Eh
Sum of electronic and thermal Energies -538.415913 Eh
Sum of electronic and thermal Enthalpies -538.414969 Eh
Sum of electronic and thermal Free Energies -538.465876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3963 0.0017 -3.3403 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0666 -76.2493 -92.9953 -0.0010 -2.5309 -0.0087

Report data Creative Commons License
This HTML file Creative Commons License