GENERAL INFO

Title: 000236502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3
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: -953.154237958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2192 -0.0002 0.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0875 -110.8610 -121.2872 0.0021 -4.0090 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -953.154245807 Eh
Zero-point correction 0.285432 Eh
Thermal correction to Energy 0.305675 Eh
Thermal correction to Enthalpy 0.306620 Eh
Thermal correction to Gibbs Free Energy 0.234161 Eh
Sum of electronic and zero-point Energies -952.868814 Eh
Sum of electronic and thermal Energies -952.848570 Eh
Sum of electronic and thermal Enthalpies -952.847626 Eh
Sum of electronic and thermal Free Energies -952.920085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2193 0.0001 0.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2341 -110.8955 -121.1404 0.0002 -4.1889 0.0001

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