GENERAL INFO

Title: 000087984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56798
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: -538.718410730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6479 -0.9165 0.5713 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8588 -68.6999 -83.2595 0.0164 3.3934 1.2256

JOB |

Energies

Energy Value Units
SCF Done: -538.718398084 Eh
Zero-point correction 0.270148 Eh
Thermal correction to Energy 0.283950 Eh
Thermal correction to Enthalpy 0.284894 Eh
Thermal correction to Gibbs Free Energy 0.229415 Eh
Sum of electronic and zero-point Energies -538.448251 Eh
Sum of electronic and thermal Energies -538.434448 Eh
Sum of electronic and thermal Enthalpies -538.433504 Eh
Sum of electronic and thermal Free Energies -538.488983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6250 -0.9536 -0.5763 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1995 -68.7720 -83.2326 -0.4168 3.3958 -1.1214

Report data Creative Commons License
This HTML file Creative Commons License