GENERAL INFO

Title: /0_sm 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500865
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C16H11NO
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: -745.516862051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1118 -2.1990 -6.0722 6.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2537 -103.6721 -104.1659 -6.3632 6.6821 2.7417

JOB |

Energies

Energy Value Units
SCF Done: -745.516862051 Eh
Zero-point correction 0.228053 Eh
Thermal correction to Energy 0.241605 Eh
Thermal correction to Enthalpy 0.242549 Eh
Thermal correction to Gibbs Free Energy 0.185681 Eh
Sum of electronic and zero-point Energies -745.288809 Eh
Sum of electronic and thermal Energies -745.275257 Eh
Sum of electronic and thermal Enthalpies -745.274313 Eh
Sum of electronic and thermal Free Energies -745.331181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1118 -2.1990 -6.0722 6.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2536 -103.6721 -104.1659 -6.3632 6.6820 2.7417

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