GENERAL INFO

Title: 000225184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134809
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: -878.099772750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4136 2.7334 0.3405 5.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8826 -106.1619 -123.6280 -5.4194 0.6929 1.4084

JOB |

Energies

Energy Value Units
SCF Done: -878.099784686 Eh
Zero-point correction 0.283929 Eh
Thermal correction to Energy 0.302685 Eh
Thermal correction to Enthalpy 0.303629 Eh
Thermal correction to Gibbs Free Energy 0.234834 Eh
Sum of electronic and zero-point Energies -877.815856 Eh
Sum of electronic and thermal Energies -877.797100 Eh
Sum of electronic and thermal Enthalpies -877.796156 Eh
Sum of electronic and thermal Free Energies -877.864951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4907 -2.6272 0.0124 5.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5790 -105.3412 -123.7607 6.6625 0.0293 0.0175

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