GENERAL INFO

Title: 000246216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
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: -955.167852249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 5.9561 -0.4461 5.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3398 -129.1507 -132.7952 6.4598 4.1900 -0.8831

JOB |

Energies

Energy Value Units
SCF Done: -955.167837890 Eh
Zero-point correction 0.304733 Eh
Thermal correction to Energy 0.323768 Eh
Thermal correction to Enthalpy 0.324712 Eh
Thermal correction to Gibbs Free Energy 0.254173 Eh
Sum of electronic and zero-point Energies -954.863105 Eh
Sum of electronic and thermal Energies -954.844070 Eh
Sum of electronic and thermal Enthalpies -954.843126 Eh
Sum of electronic and thermal Free Energies -954.913665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3298 5.9624 -0.3085 5.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9119 -129.2595 -133.1321 6.0335 3.4208 -1.2387

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