GENERAL INFO

Title: 000298160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O2
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: -1180.07371050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 -0.0024 0.0043 0.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4433 -157.6306 -149.7199 -0.0996 0.0175 5.4568

JOB |

Energies

Energy Value Units
SCF Done: -1180.07372445 Eh
Zero-point correction 0.365111 Eh
Thermal correction to Energy 0.390003 Eh
Thermal correction to Enthalpy 0.390948 Eh
Thermal correction to Gibbs Free Energy 0.304705 Eh
Sum of electronic and zero-point Energies -1179.708614 Eh
Sum of electronic and thermal Energies -1179.683721 Eh
Sum of electronic and thermal Enthalpies -1179.682777 Eh
Sum of electronic and thermal Free Energies -1179.769019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2899 -0.0017 0.0051 0.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4878 -154.3302 -153.0187 -0.0260 0.0012 6.7076

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