GENERAL INFO

Title: 000274565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169788
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: -1032.46075098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8341 0.1939 2.1581 3.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5170 -128.7073 -148.6255 5.9165 4.7701 1.0734

JOB |

Energies

Energy Value Units
SCF Done: -1032.46076514 Eh
Zero-point correction 0.337692 Eh
Thermal correction to Energy 0.358676 Eh
Thermal correction to Enthalpy 0.359620 Eh
Thermal correction to Gibbs Free Energy 0.285381 Eh
Sum of electronic and zero-point Energies -1032.123074 Eh
Sum of electronic and thermal Energies -1032.102089 Eh
Sum of electronic and thermal Enthalpies -1032.101145 Eh
Sum of electronic and thermal Free Energies -1032.175384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9335 -0.0098 2.0302 3.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9537 -129.4176 -149.0820 4.0377 -2.5021 -0.3075

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