GENERAL INFO

Title: 000281073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N4O4
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: -1368.32070713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9242 2.7460 0.1272 9.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2972 -170.8074 -171.8580 2.3117 5.3359 0.5225

JOB |

Energies

Energy Value Units
SCF Done: -1368.32073742 Eh
Zero-point correction 0.381087 Eh
Thermal correction to Energy 0.407598 Eh
Thermal correction to Enthalpy 0.408542 Eh
Thermal correction to Gibbs Free Energy 0.319935 Eh
Sum of electronic and zero-point Energies -1367.939651 Eh
Sum of electronic and thermal Energies -1367.913140 Eh
Sum of electronic and thermal Enthalpies -1367.912195 Eh
Sum of electronic and thermal Free Energies -1368.000802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4207 4.0361 0.1029 9.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6540 -171.1734 -172.0118 -4.4991 6.3788 1.5831

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