GENERAL INFO

Title: 000276029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O3
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: -992.474774254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5982 2.0369 -0.0321 2.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6613 -128.2812 -125.6016 16.3564 -0.2727 0.0641

JOB |

Energies

Energy Value Units
SCF Done: -992.474776189 Eh
Zero-point correction 0.316027 Eh
Thermal correction to Energy 0.337113 Eh
Thermal correction to Enthalpy 0.338057 Eh
Thermal correction to Gibbs Free Energy 0.260857 Eh
Sum of electronic and zero-point Energies -992.158750 Eh
Sum of electronic and thermal Energies -992.137663 Eh
Sum of electronic and thermal Enthalpies -992.136719 Eh
Sum of electronic and thermal Free Energies -992.213920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6099 2.0337 0.0016 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5506 -127.9414 -125.6002 16.0687 -0.0162 0.0188

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