GENERAL INFO

Title: 000027487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -537.512455072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4477 -1.0481 -1.7577 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7795 -72.6265 -77.2166 6.5653 0.3494 -0.8300

JOB |

Energies

Energy Value Units
SCF Done: -537.512470462 Eh
Zero-point correction 0.246861 Eh
Thermal correction to Energy 0.260731 Eh
Thermal correction to Enthalpy 0.261675 Eh
Thermal correction to Gibbs Free Energy 0.203690 Eh
Sum of electronic and zero-point Energies -537.265610 Eh
Sum of electronic and thermal Energies -537.251740 Eh
Sum of electronic and thermal Enthalpies -537.250795 Eh
Sum of electronic and thermal Free Energies -537.308781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 -1.7094 -1.3076 2.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6403 -74.1956 -76.5494 5.9227 -2.7606 -1.5572

Report data Creative Commons License
This HTML file Creative Commons License