GENERAL INFO

Title: 000274949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O3
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: -1142.27164397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8973 0.7479 -0.9162 1.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4919 -133.1207 -149.8529 1.0705 1.7242 -8.8919

JOB |

Energies

Energy Value Units
SCF Done: -1142.27164407 Eh
Zero-point correction 0.296073 Eh
Thermal correction to Energy 0.316617 Eh
Thermal correction to Enthalpy 0.317561 Eh
Thermal correction to Gibbs Free Energy 0.243773 Eh
Sum of electronic and zero-point Energies -1141.975571 Eh
Sum of electronic and thermal Energies -1141.955027 Eh
Sum of electronic and thermal Enthalpies -1141.954083 Eh
Sum of electronic and thermal Free Energies -1142.027871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8866 1.0777 0.5058 1.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6090 -129.3662 -153.7314 -0.2087 1.7577 -1.1259

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