GENERAL INFO

Title: 000059072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 2
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: -937.033525288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 -0.8603 -0.3196 0.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8895 -125.5263 -121.4497 1.4205 -0.6182 6.0627

JOB |

Energies

Energy Value Units
SCF Done: -937.033479875 Eh
Zero-point correction 0.288334 Eh
Thermal correction to Energy 0.306065 Eh
Thermal correction to Enthalpy 0.307009 Eh
Thermal correction to Gibbs Free Energy 0.241032 Eh
Sum of electronic and zero-point Energies -936.745146 Eh
Sum of electronic and thermal Energies -936.727415 Eh
Sum of electronic and thermal Enthalpies -936.726471 Eh
Sum of electronic and thermal Free Energies -936.792448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1410 0.9028 -0.1816 0.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8811 -118.9078 -128.0277 -0.7651 1.1886 4.5768

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