GENERAL INFO

Title: 000293032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3
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: -954.455549574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2628 4.7846 -2.1287 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8974 -110.5750 -126.9397 -2.4179 3.5767 -1.0618

JOB |

Energies

Energy Value Units
SCF Done: -954.455540879 Eh
Zero-point correction 0.311932 Eh
Thermal correction to Energy 0.332090 Eh
Thermal correction to Enthalpy 0.333034 Eh
Thermal correction to Gibbs Free Energy 0.261203 Eh
Sum of electronic and zero-point Energies -954.143608 Eh
Sum of electronic and thermal Energies -954.123451 Eh
Sum of electronic and thermal Enthalpies -954.122507 Eh
Sum of electronic and thermal Free Energies -954.194338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3503 -4.7714 2.0185 6.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5015 -111.2974 -126.8265 1.7994 -3.8473 -0.1874

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