GENERAL INFO

Title: 000268978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O2
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: -1148.09235926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9168 5.0948 -1.0655 5.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7343 -138.8909 -152.2731 1.6694 -20.2087 4.3140

JOB |

Energies

Energy Value Units
SCF Done: -1148.09232986 Eh
Zero-point correction 0.391142 Eh
Thermal correction to Energy 0.415941 Eh
Thermal correction to Enthalpy 0.416885 Eh
Thermal correction to Gibbs Free Energy 0.333394 Eh
Sum of electronic and zero-point Energies -1147.701188 Eh
Sum of electronic and thermal Energies -1147.676389 Eh
Sum of electronic and thermal Enthalpies -1147.675445 Eh
Sum of electronic and thermal Free Energies -1147.758936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5945 3.4107 3.5225 5.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5708 -138.3717 -155.7071 9.5406 -16.7538 3.8524

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