GENERAL INFO

Title: 000254597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.267047572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0698 -0.8292 0.3550 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2608 -116.0206 -119.3976 0.4687 3.2335 1.6121

JOB |

Energies

Energy Value Units
SCF Done: -879.267046274 Eh
Zero-point correction 0.310584 Eh
Thermal correction to Energy 0.327744 Eh
Thermal correction to Enthalpy 0.328689 Eh
Thermal correction to Gibbs Free Energy 0.266378 Eh
Sum of electronic and zero-point Energies -878.956462 Eh
Sum of electronic and thermal Energies -878.939302 Eh
Sum of electronic and thermal Enthalpies -878.938358 Eh
Sum of electronic and thermal Free Energies -879.000669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 0.8262 -0.3353 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2290 -115.8630 -119.5056 -0.4852 -2.7717 1.5996

Report data Creative Commons License
This HTML file Creative Commons License