GENERAL INFO

Title: 000113858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -747.693547948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9929 1.3048 0.3205 1.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6907 -92.0666 -118.2496 4.4329 -4.5918 2.2865

JOB |

Energies

Energy Value Units
SCF Done: -747.693551460 Eh
Zero-point correction 0.267036 Eh
Thermal correction to Energy 0.282266 Eh
Thermal correction to Enthalpy 0.283210 Eh
Thermal correction to Gibbs Free Energy 0.224519 Eh
Sum of electronic and zero-point Energies -747.426516 Eh
Sum of electronic and thermal Energies -747.411286 Eh
Sum of electronic and thermal Enthalpies -747.410341 Eh
Sum of electronic and thermal Free Energies -747.469032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0131 -1.3185 -0.1636 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0501 -93.7897 -116.4516 2.1303 6.1482 6.8296

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