GENERAL INFO

Title: 000285916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O3
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: -1159.47012266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2525 -1.7268 -1.2127 9.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0089 -142.0757 -145.6622 -8.8728 1.9465 -5.8280

JOB |

Energies

Energy Value Units
SCF Done: -1159.47022193 Eh
Zero-point correction 0.305856 Eh
Thermal correction to Energy 0.327171 Eh
Thermal correction to Enthalpy 0.328115 Eh
Thermal correction to Gibbs Free Energy 0.252879 Eh
Sum of electronic and zero-point Energies -1159.164366 Eh
Sum of electronic and thermal Energies -1159.143051 Eh
Sum of electronic and thermal Enthalpies -1159.142107 Eh
Sum of electronic and thermal Free Energies -1159.217343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4863 0.0387 0.2967 9.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7747 -138.3109 -148.4012 1.8222 4.7606 4.4575

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