GENERAL INFO

Title: 000234718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O3
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: -1144.63743229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4829 0.3805 -0.0504 4.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1418 -153.2101 -152.3864 15.0672 -3.6934 3.9701

JOB |

Energies

Energy Value Units
SCF Done: -1144.63739604 Eh
Zero-point correction 0.337646 Eh
Thermal correction to Energy 0.361206 Eh
Thermal correction to Enthalpy 0.362150 Eh
Thermal correction to Gibbs Free Energy 0.280446 Eh
Sum of electronic and zero-point Energies -1144.299750 Eh
Sum of electronic and thermal Energies -1144.276190 Eh
Sum of electronic and thermal Enthalpies -1144.275246 Eh
Sum of electronic and thermal Free Energies -1144.356950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4850 -0.3440 0.0791 4.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4959 -152.6184 -153.2032 -14.9104 5.2532 4.0381

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