GENERAL INFO

Title: 000255635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.165710503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5296 0.5775 0.0074 1.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3255 -105.5712 -123.1770 10.1376 -0.0517 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -878.165711066 Eh
Zero-point correction 0.286811 Eh
Thermal correction to Energy 0.304927 Eh
Thermal correction to Enthalpy 0.305871 Eh
Thermal correction to Gibbs Free Energy 0.239689 Eh
Sum of electronic and zero-point Energies -877.878900 Eh
Sum of electronic and thermal Energies -877.860785 Eh
Sum of electronic and thermal Enthalpies -877.859840 Eh
Sum of electronic and thermal Free Energies -877.926022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5287 0.5799 0.0074 1.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7504 -105.5485 -123.1770 9.9010 -0.0529 -0.0126

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