GENERAL INFO

Title: 000279129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175627
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: -821.580021371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 -5.0058 -0.3221 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6292 -101.4768 -117.1366 -8.8130 -1.0656 1.1569

JOB |

Energies

Energy Value Units
SCF Done: -821.580030118 Eh
Zero-point correction 0.246727 Eh
Thermal correction to Energy 0.262532 Eh
Thermal correction to Enthalpy 0.263476 Eh
Thermal correction to Gibbs Free Energy 0.201478 Eh
Sum of electronic and zero-point Energies -821.333303 Eh
Sum of electronic and thermal Energies -821.317498 Eh
Sum of electronic and thermal Enthalpies -821.316554 Eh
Sum of electronic and thermal Free Energies -821.378552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 5.0108 -0.0064 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4235 -101.9292 -117.2261 7.9792 0.2385 0.1397

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