GENERAL INFO

Title: 000217665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132356
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: -821.666633305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5642 3.4940 0.0004 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2083 -105.7081 -113.8054 10.5874 0.0017 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -821.666647675 Eh
Zero-point correction 0.247392 Eh
Thermal correction to Energy 0.263399 Eh
Thermal correction to Enthalpy 0.264343 Eh
Thermal correction to Gibbs Free Energy 0.203552 Eh
Sum of electronic and zero-point Energies -821.419255 Eh
Sum of electronic and thermal Energies -821.403249 Eh
Sum of electronic and thermal Enthalpies -821.402305 Eh
Sum of electronic and thermal Free Energies -821.463096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4819 -3.5529 -0.0004 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1458 -106.1219 -113.8059 -9.6116 -0.0005 0.0007

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