GENERAL INFO

Title: 000288890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183782
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: -1032.46068041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0907 -2.4475 0.2754 3.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2349 -133.5911 -144.8383 3.7697 -0.2442 5.2414

JOB |

Energies

Energy Value Units
SCF Done: -1032.46069321 Eh
Zero-point correction 0.339391 Eh
Thermal correction to Energy 0.359136 Eh
Thermal correction to Enthalpy 0.360080 Eh
Thermal correction to Gibbs Free Energy 0.290230 Eh
Sum of electronic and zero-point Energies -1032.121303 Eh
Sum of electronic and thermal Energies -1032.101558 Eh
Sum of electronic and thermal Enthalpies -1032.100613 Eh
Sum of electronic and thermal Free Energies -1032.170463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1155 2.4232 -0.2997 3.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3146 -133.4072 -145.0483 -3.8893 0.5642 4.9794

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