GENERAL INFO

Title: 000246743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151492
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: -954.447511730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1577 3.1098 -0.9739 3.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1471 -124.7293 -126.8692 12.4196 -3.1170 -0.4746

JOB |

Energies

Energy Value Units
SCF Done: -954.447385980 Eh
Zero-point correction 0.313784 Eh
Thermal correction to Energy 0.331603 Eh
Thermal correction to Enthalpy 0.332547 Eh
Thermal correction to Gibbs Free Energy 0.267025 Eh
Sum of electronic and zero-point Energies -954.133602 Eh
Sum of electronic and thermal Energies -954.115783 Eh
Sum of electronic and thermal Enthalpies -954.114839 Eh
Sum of electronic and thermal Free Energies -954.180361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2051 3.2553 0.0664 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4375 -123.9511 -126.9718 12.5634 0.0639 -0.0482

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