GENERAL INFO

Title: 000297110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189215
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: -879.290596794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5851 -5.6292 -0.1992 5.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8183 -126.3171 -114.0252 4.5749 5.3742 -3.6730

JOB |

Energies

Energy Value Units
SCF Done: -879.290591461 Eh
Zero-point correction 0.308086 Eh
Thermal correction to Energy 0.327099 Eh
Thermal correction to Enthalpy 0.328044 Eh
Thermal correction to Gibbs Free Energy 0.258579 Eh
Sum of electronic and zero-point Energies -878.982505 Eh
Sum of electronic and thermal Energies -878.963492 Eh
Sum of electronic and thermal Enthalpies -878.962548 Eh
Sum of electronic and thermal Free Energies -879.032013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4945 -5.6208 -0.4783 5.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4218 -127.3752 -114.9589 5.4188 5.8865 -4.8291

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