GENERAL INFO

Title: 000265731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O2
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: -1105.29959996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2832 0.1167 1.7975 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2978 -155.8557 -140.6149 -9.9199 -2.8614 -5.2892

JOB |

Energies

Energy Value Units
SCF Done: -1105.29961878 Eh
Zero-point correction 0.300452 Eh
Thermal correction to Energy 0.320366 Eh
Thermal correction to Enthalpy 0.321311 Eh
Thermal correction to Gibbs Free Energy 0.251330 Eh
Sum of electronic and zero-point Energies -1104.999167 Eh
Sum of electronic and thermal Energies -1104.979252 Eh
Sum of electronic and thermal Enthalpies -1104.978308 Eh
Sum of electronic and thermal Free Energies -1105.048289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3261 0.0904 1.7189 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4200 -155.3119 -141.1779 -10.0151 -2.8120 -5.9428

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