GENERAL INFO

Title: 000198914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 1
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: -841.026626468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0458 1.5520 0.8541 2.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8931 -107.6943 -109.7399 -1.6261 -6.4615 -6.4261

JOB |

Energies

Energy Value Units
SCF Done: -841.026609177 Eh
Zero-point correction 0.290645 Eh
Thermal correction to Energy 0.306602 Eh
Thermal correction to Enthalpy 0.307546 Eh
Thermal correction to Gibbs Free Energy 0.246626 Eh
Sum of electronic and zero-point Energies -840.735964 Eh
Sum of electronic and thermal Energies -840.720008 Eh
Sum of electronic and thermal Enthalpies -840.719063 Eh
Sum of electronic and thermal Free Energies -840.779983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0023 1.4402 -1.0751 2.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3853 -106.2402 -110.9235 0.7227 -6.2207 5.9385

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