GENERAL INFO

Title: 000272156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O4
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: -1219.78755483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1769 -0.3574 -4.2192 6.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8676 -152.5879 -164.2497 -19.8194 -4.4274 -5.3453

JOB |

Energies

Energy Value Units
SCF Done: -1219.78756502 Eh
Zero-point correction 0.344368 Eh
Thermal correction to Energy 0.366959 Eh
Thermal correction to Enthalpy 0.367903 Eh
Thermal correction to Gibbs Free Energy 0.288969 Eh
Sum of electronic and zero-point Energies -1219.443197 Eh
Sum of electronic and thermal Energies -1219.420606 Eh
Sum of electronic and thermal Enthalpies -1219.419662 Eh
Sum of electronic and thermal Free Energies -1219.498596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3322 -1.9535 -3.5333 6.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7302 -143.1482 -165.5425 -9.7352 -8.5887 -5.2211

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