GENERAL INFO

Title: 000261407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.656320596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2338 -0.8977 -0.1560 0.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6367 -98.1589 -110.2290 -2.6250 1.0750 -4.0195

JOB |

Energies

Energy Value Units
SCF Done: -821.656316029 Eh
Zero-point correction 0.248869 Eh
Thermal correction to Energy 0.264121 Eh
Thermal correction to Enthalpy 0.265065 Eh
Thermal correction to Gibbs Free Energy 0.204757 Eh
Sum of electronic and zero-point Energies -821.407447 Eh
Sum of electronic and thermal Energies -821.392195 Eh
Sum of electronic and thermal Enthalpies -821.391251 Eh
Sum of electronic and thermal Free Energies -821.451559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2605 -0.8803 -0.2053 0.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4442 -97.8509 -110.6421 -2.8731 1.0165 -3.3105

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