GENERAL INFO

Title: 000289995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182943
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: -1223.26841973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2450 -1.7231 -0.3243 6.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3715 -141.2456 -174.1161 -3.4731 -3.7315 -23.1704

JOB |

Energies

Energy Value Units
SCF Done: -1223.26830968 Eh
Zero-point correction 0.401715 Eh
Thermal correction to Energy 0.424823 Eh
Thermal correction to Enthalpy 0.425768 Eh
Thermal correction to Gibbs Free Energy 0.346699 Eh
Sum of electronic and zero-point Energies -1222.866595 Eh
Sum of electronic and thermal Energies -1222.843486 Eh
Sum of electronic and thermal Enthalpies -1222.842542 Eh
Sum of electronic and thermal Free Energies -1222.921611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5384 -3.2981 -0.7133 6.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3054 -142.5202 -176.5228 -10.7261 2.0128 -21.9967

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