GENERAL INFO

Title: 000255414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O3
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: -1223.22766100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3160 3.7839 -0.4038 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2418 -161.7290 -158.8683 -5.8278 3.8008 -1.3025

JOB |

Energies

Energy Value Units
SCF Done: -1223.22763153 Eh
Zero-point correction 0.396506 Eh
Thermal correction to Energy 0.421009 Eh
Thermal correction to Enthalpy 0.421953 Eh
Thermal correction to Gibbs Free Energy 0.339301 Eh
Sum of electronic and zero-point Energies -1222.831125 Eh
Sum of electronic and thermal Energies -1222.806623 Eh
Sum of electronic and thermal Enthalpies -1222.805678 Eh
Sum of electronic and thermal Free Energies -1222.888331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 -0.4313 -3.7746 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0084 -157.4132 -161.4669 7.4798 -2.0282 -1.7220

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