GENERAL INFO

Title: 000257839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161533
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: -992.457674351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9863 -2.4203 -2.5008 6.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5573 -126.4545 -125.6902 22.3439 -31.7987 -7.2346

JOB |

Energies

Energy Value Units
SCF Done: -992.457634548 Eh
Zero-point correction 0.316610 Eh
Thermal correction to Energy 0.336584 Eh
Thermal correction to Enthalpy 0.337529 Eh
Thermal correction to Gibbs Free Energy 0.262394 Eh
Sum of electronic and zero-point Energies -992.141024 Eh
Sum of electronic and thermal Energies -992.121050 Eh
Sum of electronic and thermal Enthalpies -992.120106 Eh
Sum of electronic and thermal Free Energies -992.195241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8872 1.9449 3.0837 6.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7021 -124.2832 -127.5637 -28.9289 25.2289 -7.0626

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