GENERAL INFO

Title: 000233045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135667
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: -821.620299593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 -2.2003 -3.6224 4.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9458 -97.9931 -104.6002 -0.0010 0.0543 10.2258

JOB |

Energies

Energy Value Units
SCF Done: -821.620304476 Eh
Zero-point correction 0.247279 Eh
Thermal correction to Energy 0.262835 Eh
Thermal correction to Enthalpy 0.263779 Eh
Thermal correction to Gibbs Free Energy 0.203678 Eh
Sum of electronic and zero-point Energies -821.373025 Eh
Sum of electronic and thermal Energies -821.357470 Eh
Sum of electronic and thermal Enthalpies -821.356526 Eh
Sum of electronic and thermal Free Energies -821.416627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.0769 3.6944 4.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9461 -99.1050 -103.6401 -0.0007 0.0047 10.1290

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