GENERAL INFO

Title: 000295025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185798
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: -879.330130650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8166 -4.9991 -0.0645 5.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3611 -103.6878 -125.9385 -9.7427 0.5337 -0.8710

JOB |

Energies

Energy Value Units
SCF Done: -879.330125670 Eh
Zero-point correction 0.308146 Eh
Thermal correction to Energy 0.327388 Eh
Thermal correction to Enthalpy 0.328332 Eh
Thermal correction to Gibbs Free Energy 0.257698 Eh
Sum of electronic and zero-point Energies -879.021980 Eh
Sum of electronic and thermal Energies -879.002738 Eh
Sum of electronic and thermal Enthalpies -879.001793 Eh
Sum of electronic and thermal Free Energies -879.072427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9807 4.9330 0.1946 5.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3110 -104.4936 -125.9138 9.7978 0.9033 0.1684

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