GENERAL INFO

Title: 000254610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157183
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: -878.089797373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0182 -1.2627 0.0024 4.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0382 -109.2169 -121.3867 11.3991 -1.1693 -0.5515

JOB |

Energies

Energy Value Units
SCF Done: -878.089817834 Eh
Zero-point correction 0.283517 Eh
Thermal correction to Energy 0.302082 Eh
Thermal correction to Enthalpy 0.303026 Eh
Thermal correction to Gibbs Free Energy 0.233752 Eh
Sum of electronic and zero-point Energies -877.806301 Eh
Sum of electronic and thermal Energies -877.787736 Eh
Sum of electronic and thermal Enthalpies -877.786792 Eh
Sum of electronic and thermal Free Energies -877.856066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0269 1.2322 0.0844 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6927 -109.2030 -121.3179 -11.6239 -0.8214 1.1700

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