GENERAL INFO

Title: 000298511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O3
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: -1105.44275322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 -1.5459 0.1206 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0898 -146.2531 -144.3160 -3.8845 1.2006 7.8860

JOB |

Energies

Energy Value Units
SCF Done: -1105.44278254 Eh
Zero-point correction 0.311061 Eh
Thermal correction to Energy 0.332568 Eh
Thermal correction to Enthalpy 0.333512 Eh
Thermal correction to Gibbs Free Energy 0.258637 Eh
Sum of electronic and zero-point Energies -1105.131722 Eh
Sum of electronic and thermal Energies -1105.110214 Eh
Sum of electronic and thermal Enthalpies -1105.109270 Eh
Sum of electronic and thermal Free Energies -1105.184145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1476 -1.5347 -0.1906 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3695 -145.4366 -145.0439 5.3003 0.4109 -8.0186

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