GENERAL INFO

Title: 000297824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188897
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: -1276.38001985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 5.6354 -1.7724 6.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8394 -159.2256 -149.3144 -10.2312 3.7159 6.5929

JOB |

Energies

Energy Value Units
SCF Done: -1276.37988850 Eh
Zero-point correction 0.384836 Eh
Thermal correction to Energy 0.410132 Eh
Thermal correction to Enthalpy 0.411076 Eh
Thermal correction to Gibbs Free Energy 0.323730 Eh
Sum of electronic and zero-point Energies -1275.995053 Eh
Sum of electronic and thermal Energies -1275.969757 Eh
Sum of electronic and thermal Enthalpies -1275.968812 Eh
Sum of electronic and thermal Free Energies -1276.056158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3071 0.0699 0.9964 6.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7220 -163.9698 -150.5402 -9.9562 -9.3839 -7.0478

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