GENERAL INFO

Title: 000202857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -731.402032254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6286 -1.5978 0.2947 1.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8373 -99.2529 -113.2686 -10.1265 -0.4712 1.6186

JOB |

Energies

Energy Value Units
SCF Done: -731.402046464 Eh
Zero-point correction 0.346876 Eh
Thermal correction to Energy 0.363509 Eh
Thermal correction to Enthalpy 0.364453 Eh
Thermal correction to Gibbs Free Energy 0.301327 Eh
Sum of electronic and zero-point Energies -731.055170 Eh
Sum of electronic and thermal Energies -731.038537 Eh
Sum of electronic and thermal Enthalpies -731.037593 Eh
Sum of electronic and thermal Free Energies -731.100720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6862 -1.5821 0.2453 1.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8347 -100.0898 -113.1573 -10.3071 -0.8138 2.0239

Report data Creative Commons License
This HTML file Creative Commons License