GENERAL INFO

Title: 000243462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O2
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: -1219.33873399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0023 0.0047 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7849 -167.6547 -163.0028 6.8325 -8.7772 -7.6575

JOB |

Energies

Energy Value Units
SCF Done: -1219.33880428 Eh
Zero-point correction 0.393790 Eh
Thermal correction to Energy 0.420284 Eh
Thermal correction to Enthalpy 0.421228 Eh
Thermal correction to Gibbs Free Energy 0.331563 Eh
Sum of electronic and zero-point Energies -1218.945014 Eh
Sum of electronic and thermal Energies -1218.918520 Eh
Sum of electronic and thermal Enthalpies -1218.917576 Eh
Sum of electronic and thermal Free Energies -1219.007241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0051 0.0010 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5193 -157.6119 -173.3148 10.2600 -0.1934 0.4971

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