GENERAL INFO

Title: 000267399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O4
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: -1276.39486786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5794 3.7546 -2.1321 8.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9004 -167.4776 -160.4466 -18.1573 -0.7819 -2.5331

JOB |

Energies

Energy Value Units
SCF Done: -1276.39485691 Eh
Zero-point correction 0.384331 Eh
Thermal correction to Energy 0.409610 Eh
Thermal correction to Enthalpy 0.410554 Eh
Thermal correction to Gibbs Free Energy 0.328484 Eh
Sum of electronic and zero-point Energies -1276.010526 Eh
Sum of electronic and thermal Energies -1275.985247 Eh
Sum of electronic and thermal Enthalpies -1275.984303 Eh
Sum of electronic and thermal Free Energies -1276.066373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4543 -4.3558 1.2438 8.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0602 -168.0552 -161.7718 16.4807 3.7156 -4.0815

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