GENERAL INFO

Title: 000238532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145433
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: -878.116329895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 -3.4620 -0.0540 3.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7354 -120.2077 -113.3839 0.1465 3.5072 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -878.116291681 Eh
Zero-point correction 0.286193 Eh
Thermal correction to Energy 0.303337 Eh
Thermal correction to Enthalpy 0.304282 Eh
Thermal correction to Gibbs Free Energy 0.238484 Eh
Sum of electronic and zero-point Energies -877.830099 Eh
Sum of electronic and thermal Energies -877.812954 Eh
Sum of electronic and thermal Enthalpies -877.812010 Eh
Sum of electronic and thermal Free Energies -877.877808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -0.0098 3.4626 3.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2441 -113.8751 -119.1922 -2.0864 -0.0124 0.0133

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