GENERAL INFO

Title: /0_sm 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500864
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C16H13NO2
Calculation type: Geometry optimization Minimum
Method(s): wB97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -821.906160708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3669 0.1660 -2.5519 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8510 -101.3411 -113.6503 7.1699 0.5883 -2.9922

JOB |

Energies

Energy Value Units
SCF Done: -821.906160708 Eh
Zero-point correction 0.256040 Eh
Thermal correction to Energy 0.271072 Eh
Thermal correction to Enthalpy 0.272016 Eh
Thermal correction to Gibbs Free Energy 0.212093 Eh
Sum of electronic and zero-point Energies -821.650120 Eh
Sum of electronic and thermal Energies -821.635088 Eh
Sum of electronic and thermal Enthalpies -821.634144 Eh
Sum of electronic and thermal Free Energies -821.694068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3669 0.1660 -2.5519 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8510 -101.3411 -113.6503 7.1699 0.5883 -2.9922

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