GENERAL INFO

Title: 000245938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152051
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: -877.978288247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2157 -4.2687 3.7972 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8545 -118.5728 -121.7131 2.2444 0.7824 13.3538

JOB |

Energies

Energy Value Units
SCF Done: -877.978231538 Eh
Zero-point correction 0.282877 Eh
Thermal correction to Energy 0.301174 Eh
Thermal correction to Enthalpy 0.302119 Eh
Thermal correction to Gibbs Free Energy 0.234251 Eh
Sum of electronic and zero-point Energies -877.695354 Eh
Sum of electronic and thermal Energies -877.677057 Eh
Sum of electronic and thermal Enthalpies -877.676113 Eh
Sum of electronic and thermal Free Energies -877.743980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0906 -5.2126 2.3463 5.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5109 -126.4913 -114.3552 3.4512 0.5924 11.7330

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