GENERAL INFO

Title: 000228385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142378
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: -1107.58698450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.9547 0.9939 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1677 -141.8200 -144.5780 0.0013 -0.0004 10.5598

JOB |

Energies

Energy Value Units
SCF Done: -1107.58704875 Eh
Zero-point correction 0.341638 Eh
Thermal correction to Energy 0.363515 Eh
Thermal correction to Enthalpy 0.364459 Eh
Thermal correction to Gibbs Free Energy 0.289685 Eh
Sum of electronic and zero-point Energies -1107.245410 Eh
Sum of electronic and thermal Energies -1107.223534 Eh
Sum of electronic and thermal Enthalpies -1107.222590 Eh
Sum of electronic and thermal Free Energies -1107.297364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4000 -1.6881 2.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1607 -134.5970 -152.3381 -0.0007 0.0013 6.4617

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