GENERAL INFO

Title: 000270294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3O4
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: -1275.21351632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6083 -1.9717 3.8431 4.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2258 -147.4910 -171.8586 -2.7476 12.1301 4.5896

JOB |

Energies

Energy Value Units
SCF Done: -1275.21350540 Eh
Zero-point correction 0.361457 Eh
Thermal correction to Energy 0.386884 Eh
Thermal correction to Enthalpy 0.387828 Eh
Thermal correction to Gibbs Free Energy 0.302281 Eh
Sum of electronic and zero-point Energies -1274.852049 Eh
Sum of electronic and thermal Energies -1274.826621 Eh
Sum of electronic and thermal Enthalpies -1274.825677 Eh
Sum of electronic and thermal Free Energies -1274.911224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 -2.6816 3.4281 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4599 -148.9646 -171.8518 -3.8980 7.5093 8.9192

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