GENERAL INFO

Title: 000213907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.279250349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4783 0.7527 0.1717 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9258 -117.6267 -113.9669 7.0240 -1.2045 -3.0244

JOB |

Energies

Energy Value Units
SCF Done: -880.279268937 Eh
Zero-point correction 0.316897 Eh
Thermal correction to Energy 0.334001 Eh
Thermal correction to Enthalpy 0.334945 Eh
Thermal correction to Gibbs Free Energy 0.271037 Eh
Sum of electronic and zero-point Energies -879.962371 Eh
Sum of electronic and thermal Energies -879.945268 Eh
Sum of electronic and thermal Enthalpies -879.944324 Eh
Sum of electronic and thermal Free Energies -880.008232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4464 -0.7949 -0.2366 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3550 -117.7331 -114.2946 -6.7813 0.9388 -3.2944

Report data Creative Commons License
This HTML file Creative Commons License