GENERAL INFO

Title: 000244747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O
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: -1032.44971455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5531 2.0923 -0.5593 2.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0192 -144.3840 -137.9262 -14.6124 3.1667 -7.4668

JOB |

Energies

Energy Value Units
SCF Done: -1032.44966109 Eh
Zero-point correction 0.338295 Eh
Thermal correction to Energy 0.358652 Eh
Thermal correction to Enthalpy 0.359597 Eh
Thermal correction to Gibbs Free Energy 0.285929 Eh
Sum of electronic and zero-point Energies -1032.111366 Eh
Sum of electronic and thermal Energies -1032.091009 Eh
Sum of electronic and thermal Enthalpies -1032.090064 Eh
Sum of electronic and thermal Free Energies -1032.163732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2445 -2.3200 0.4127 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1591 -141.7019 -144.7930 -13.0201 1.1509 9.0865

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