GENERAL INFO

Title: 000267431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
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: -1069.63016557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7455 0.4891 -0.5311 3.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9789 -133.2399 -143.5560 11.1253 1.7462 -1.2368

JOB |

Energies

Energy Value Units
SCF Done: -1069.63015897 Eh
Zero-point correction 0.338838 Eh
Thermal correction to Energy 0.359756 Eh
Thermal correction to Enthalpy 0.360700 Eh
Thermal correction to Gibbs Free Energy 0.285913 Eh
Sum of electronic and zero-point Energies -1069.291321 Eh
Sum of electronic and thermal Energies -1069.270403 Eh
Sum of electronic and thermal Enthalpies -1069.269459 Eh
Sum of electronic and thermal Free Energies -1069.344246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8077 -0.0727 0.2102 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7122 -136.5564 -143.3010 -10.6501 3.8590 0.1340

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