GENERAL INFO

Title: 000275358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192035
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: -1032.49779604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2931 1.2692 2.8698 4.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2483 -151.6929 -119.9348 -4.1374 -4.2912 3.5077

JOB |

Energies

Energy Value Units
SCF Done: -1032.49778707 Eh
Zero-point correction 0.339501 Eh
Thermal correction to Energy 0.360038 Eh
Thermal correction to Enthalpy 0.360982 Eh
Thermal correction to Gibbs Free Energy 0.288259 Eh
Sum of electronic and zero-point Energies -1032.158286 Eh
Sum of electronic and thermal Energies -1032.137749 Eh
Sum of electronic and thermal Enthalpies -1032.136805 Eh
Sum of electronic and thermal Free Energies -1032.209528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5196 2.6451 1.1439 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1967 -120.9788 -152.1181 4.7697 2.9480 3.5037

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