GENERAL INFO

Title: 000225638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134445
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: -1032.52722908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3496 -0.9370 2.9012 3.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6902 -143.1409 -140.2024 -4.5072 28.0900 -9.7991

JOB |

Energies

Energy Value Units
SCF Done: -1032.52722025 Eh
Zero-point correction 0.338171 Eh
Thermal correction to Energy 0.358303 Eh
Thermal correction to Enthalpy 0.359247 Eh
Thermal correction to Gibbs Free Energy 0.287306 Eh
Sum of electronic and zero-point Energies -1032.189049 Eh
Sum of electronic and thermal Energies -1032.168917 Eh
Sum of electronic and thermal Enthalpies -1032.167973 Eh
Sum of electronic and thermal Free Energies -1032.239914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3126 2.9086 -0.9653 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7454 -130.9511 -151.6361 24.9734 -12.6944 1.3341

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