GENERAL INFO

Title: 000242763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.514002963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4271 -5.4786 0.0008 6.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2734 -110.5674 -101.8263 -8.3321 0.0030 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -746.513996442 Eh
Zero-point correction 0.244050 Eh
Thermal correction to Energy 0.257909 Eh
Thermal correction to Enthalpy 0.258853 Eh
Thermal correction to Gibbs Free Energy 0.203120 Eh
Sum of electronic and zero-point Energies -746.269946 Eh
Sum of electronic and thermal Energies -746.256087 Eh
Sum of electronic and thermal Enthalpies -746.255143 Eh
Sum of electronic and thermal Free Energies -746.310877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4846 -5.4422 0.0019 6.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5745 -110.0005 -101.8262 8.5153 0.0002 0.0167

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