GENERAL INFO

Title: 000244649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O2
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: -1143.23502571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 -0.2228 0.0018 0.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8761 -150.9374 -150.7488 -0.8784 -17.1104 0.1393

JOB |

Energies

Energy Value Units
SCF Done: -1143.23498424 Eh
Zero-point correction 0.383547 Eh
Thermal correction to Energy 0.407394 Eh
Thermal correction to Enthalpy 0.408338 Eh
Thermal correction to Gibbs Free Energy 0.324721 Eh
Sum of electronic and zero-point Energies -1142.851438 Eh
Sum of electronic and thermal Energies -1142.827590 Eh
Sum of electronic and thermal Enthalpies -1142.826646 Eh
Sum of electronic and thermal Free Energies -1142.910263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.0113 0.2229 0.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2845 -157.3276 -150.7442 -0.7492 0.1012 0.0728

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