GENERAL INFO

Title: 000266947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165504
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: -745.308309781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7910 -2.2500 -0.0016 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4972 -87.8849 -112.3754 3.2035 0.0015 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -745.308309789 Eh
Zero-point correction 0.223246 Eh
Thermal correction to Energy 0.236034 Eh
Thermal correction to Enthalpy 0.236979 Eh
Thermal correction to Gibbs Free Energy 0.184121 Eh
Sum of electronic and zero-point Energies -745.085064 Eh
Sum of electronic and thermal Energies -745.072275 Eh
Sum of electronic and thermal Enthalpies -745.071331 Eh
Sum of electronic and thermal Free Energies -745.124189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7920 2.2497 0.0016 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5275 -87.9054 -112.3754 -3.1550 -0.0015 0.0052

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