GENERAL INFO

Title: 000238634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N4O4
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: -1329.08208564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0444 1.4588 -0.1720 10.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3222 -176.2210 -166.2847 -3.3124 2.3025 6.7947

JOB |

Energies

Energy Value Units
SCF Done: -1329.08203300 Eh
Zero-point correction 0.352923 Eh
Thermal correction to Energy 0.378199 Eh
Thermal correction to Enthalpy 0.379143 Eh
Thermal correction to Gibbs Free Energy 0.292582 Eh
Sum of electronic and zero-point Energies -1328.729110 Eh
Sum of electronic and thermal Energies -1328.703834 Eh
Sum of electronic and thermal Enthalpies -1328.702890 Eh
Sum of electronic and thermal Free Energies -1328.789451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0310 1.1519 -1.0380 10.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1793 -179.6049 -163.1305 3.3210 -3.1923 0.7169

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