GENERAL INFO

Title: 000295020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185809
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: -879.325039290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 1.9853 -5.0256 5.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1999 -114.6410 -115.3147 -0.1563 -9.4315 -4.4167

JOB |

Energies

Energy Value Units
SCF Done: -879.325051163 Eh
Zero-point correction 0.306921 Eh
Thermal correction to Energy 0.326287 Eh
Thermal correction to Enthalpy 0.327231 Eh
Thermal correction to Gibbs Free Energy 0.258252 Eh
Sum of electronic and zero-point Energies -879.018130 Eh
Sum of electronic and thermal Energies -878.998764 Eh
Sum of electronic and thermal Enthalpies -878.997820 Eh
Sum of electronic and thermal Free Energies -879.066799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8803 3.9763 3.6737 5.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2982 -110.9609 -119.2175 -4.1188 -7.8888 2.5934

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