GENERAL INFO

Title: 000295263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185593
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: -954.462218217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9897 -6.4514 -0.3831 6.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4993 -109.7940 -130.5464 2.3074 2.3637 1.3310

JOB |

Energies

Energy Value Units
SCF Done: -954.462179895 Eh
Zero-point correction 0.312054 Eh
Thermal correction to Energy 0.332331 Eh
Thermal correction to Enthalpy 0.333276 Eh
Thermal correction to Gibbs Free Energy 0.260722 Eh
Sum of electronic and zero-point Energies -954.150126 Eh
Sum of electronic and thermal Energies -954.129849 Eh
Sum of electronic and thermal Enthalpies -954.128904 Eh
Sum of electronic and thermal Free Energies -954.201457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1700 6.4326 0.0082 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9419 -110.0368 -130.7441 2.6908 -0.0110 -0.0482

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