GENERAL INFO

Title: 000280081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO
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: -745.289235809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8777 -0.2831 2.5806 3.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9147 -100.9537 -103.9388 0.8875 0.1474 4.7453

JOB |

Energies

Energy Value Units
SCF Done: -745.289217384 Eh
Zero-point correction 0.221620 Eh
Thermal correction to Energy 0.235184 Eh
Thermal correction to Enthalpy 0.236129 Eh
Thermal correction to Gibbs Free Energy 0.180053 Eh
Sum of electronic and zero-point Energies -745.067597 Eh
Sum of electronic and thermal Energies -745.054033 Eh
Sum of electronic and thermal Enthalpies -745.053089 Eh
Sum of electronic and thermal Free Energies -745.109164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7081 1.6721 2.1340 3.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0080 -97.1452 -107.9839 -1.8962 0.0076 -0.7260

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