GENERAL INFO

Title: 000262646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N3O5
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: -1310.84485109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 7.3336 -0.4573 7.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5597 -181.2713 -164.5729 0.0367 0.0251 6.2867

JOB |

Energies

Energy Value Units
SCF Done: -1310.84482257 Eh
Zero-point correction 0.334692 Eh
Thermal correction to Energy 0.359382 Eh
Thermal correction to Enthalpy 0.360326 Eh
Thermal correction to Gibbs Free Energy 0.275091 Eh
Sum of electronic and zero-point Energies -1310.510130 Eh
Sum of electronic and thermal Energies -1310.485441 Eh
Sum of electronic and thermal Enthalpies -1310.484497 Eh
Sum of electronic and thermal Free Energies -1310.569732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -7.2808 0.9912 7.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5595 -182.0978 -163.1194 0.0007 -0.0136 -1.4732

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