GENERAL INFO

Title: 000288094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184423
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: -992.515217446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6558 2.0972 0.4640 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2754 -118.8206 -142.0155 -5.6207 0.3222 -2.3899

JOB |

Energies

Energy Value Units
SCF Done: -992.515191322 Eh
Zero-point correction 0.319016 Eh
Thermal correction to Energy 0.339089 Eh
Thermal correction to Enthalpy 0.340033 Eh
Thermal correction to Gibbs Free Energy 0.268169 Eh
Sum of electronic and zero-point Energies -992.196176 Eh
Sum of electronic and thermal Energies -992.176102 Eh
Sum of electronic and thermal Enthalpies -992.175158 Eh
Sum of electronic and thermal Free Energies -992.247022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0663 1.2017 -0.0279 4.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4964 -116.7722 -141.6205 -3.6352 -1.1869 -2.7166

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