GENERAL INFO

Title: 000277828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O2
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: -1107.66366134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0870 -2.5069 0.5893 4.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3695 -137.7166 -152.4715 -1.8991 -0.3659 0.2301

JOB |

Energies

Energy Value Units
SCF Done: -1107.66365783 Eh
Zero-point correction 0.343667 Eh
Thermal correction to Energy 0.365570 Eh
Thermal correction to Enthalpy 0.366514 Eh
Thermal correction to Gibbs Free Energy 0.289099 Eh
Sum of electronic and zero-point Energies -1107.319991 Eh
Sum of electronic and thermal Energies -1107.298088 Eh
Sum of electronic and thermal Enthalpies -1107.297144 Eh
Sum of electronic and thermal Free Energies -1107.374559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4493 -3.3829 -0.0267 4.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0683 -136.0751 -151.9143 5.1134 -4.0470 -2.0198

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