GENERAL INFO

Title: 000202881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -767.042098155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 0.4019 0.1318 0.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3390 -97.7934 -116.1831 -2.7893 0.2344 -2.5046

JOB |

Energies

Energy Value Units
SCF Done: -767.042039369 Eh
Zero-point correction 0.305394 Eh
Thermal correction to Energy 0.322102 Eh
Thermal correction to Enthalpy 0.323046 Eh
Thermal correction to Gibbs Free Energy 0.260678 Eh
Sum of electronic and zero-point Energies -766.736646 Eh
Sum of electronic and thermal Energies -766.719937 Eh
Sum of electronic and thermal Enthalpies -766.718993 Eh
Sum of electronic and thermal Free Energies -766.781361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2338 -0.3806 0.1885 0.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3526 -97.3840 -116.5060 -2.8145 0.3219 -0.0748

Report data Creative Commons License
This HTML file Creative Commons License