GENERAL INFO

Title: 000283143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180419
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: -821.617524895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0619 0.9713 2.7487 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8059 -95.3316 -117.7731 -7.8380 -4.8145 -4.9076

JOB |

Energies

Energy Value Units
SCF Done: -821.617480903 Eh
Zero-point correction 0.246976 Eh
Thermal correction to Energy 0.262705 Eh
Thermal correction to Enthalpy 0.263649 Eh
Thermal correction to Gibbs Free Energy 0.203371 Eh
Sum of electronic and zero-point Energies -821.370505 Eh
Sum of electronic and thermal Energies -821.354776 Eh
Sum of electronic and thermal Enthalpies -821.353832 Eh
Sum of electronic and thermal Free Energies -821.414110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8859 1.3695 -2.7052 3.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1015 -97.8762 -117.4436 7.3276 -3.2028 6.4309

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