GENERAL INFO

Title: 000251840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.442078751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0769 -0.2765 0.2693 0.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6994 -107.9023 -115.2998 -3.8576 4.6312 -0.2958

JOB |

Energies

Energy Value Units
SCF Done: -820.442104126 Eh
Zero-point correction 0.225746 Eh
Thermal correction to Energy 0.240389 Eh
Thermal correction to Enthalpy 0.241333 Eh
Thermal correction to Gibbs Free Energy 0.181866 Eh
Sum of electronic and zero-point Energies -820.216358 Eh
Sum of electronic and thermal Energies -820.201715 Eh
Sum of electronic and thermal Enthalpies -820.200771 Eh
Sum of electronic and thermal Free Energies -820.260238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 -0.3422 -0.1843 0.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3103 -108.5187 -115.1066 4.3931 2.0111 -1.9893

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