GENERAL INFO

Title: 000268309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O
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: -993.257005281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0538 1.6745 -3.6288 4.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5343 -147.2394 -136.0351 11.5989 -7.8194 8.5075

JOB |

Energies

Energy Value Units
SCF Done: -993.257019191 Eh
Zero-point correction 0.311977 Eh
Thermal correction to Energy 0.330872 Eh
Thermal correction to Enthalpy 0.331816 Eh
Thermal correction to Gibbs Free Energy 0.263539 Eh
Sum of electronic and zero-point Energies -992.945042 Eh
Sum of electronic and thermal Energies -992.926147 Eh
Sum of electronic and thermal Enthalpies -992.925203 Eh
Sum of electronic and thermal Free Energies -992.993481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8707 4.0323 -0.6582 4.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8403 -139.7103 -140.4628 -11.5501 9.3602 9.2134

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