GENERAL INFO

Title: 000252430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O3
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: -1255.34616556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7273 2.6586 0.8084 5.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2604 -164.8691 -154.2518 -11.2327 10.1322 4.9962

JOB |

Energies

Energy Value Units
SCF Done: -1255.34611560 Eh
Zero-point correction 0.374836 Eh
Thermal correction to Energy 0.398026 Eh
Thermal correction to Enthalpy 0.398971 Eh
Thermal correction to Gibbs Free Energy 0.319940 Eh
Sum of electronic and zero-point Energies -1254.971280 Eh
Sum of electronic and thermal Energies -1254.948089 Eh
Sum of electronic and thermal Enthalpies -1254.947145 Eh
Sum of electronic and thermal Free Energies -1255.026175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6790 -2.6758 -1.0053 5.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9266 -166.8621 -153.5801 12.3886 -9.4397 4.2577

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