GENERAL INFO

Title: 000177330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 O 2
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: -1220.62555403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1694 3.7054 -1.6905 4.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4899 -154.6339 -169.7572 -15.5819 -2.0596 -1.0066

JOB |

Energies

Energy Value Units
SCF Done: -1220.62556475 Eh
Zero-point correction 0.420085 Eh
Thermal correction to Energy 0.446324 Eh
Thermal correction to Enthalpy 0.447268 Eh
Thermal correction to Gibbs Free Energy 0.362565 Eh
Sum of electronic and zero-point Energies -1220.205480 Eh
Sum of electronic and thermal Energies -1220.179241 Eh
Sum of electronic and thermal Enthalpies -1220.178297 Eh
Sum of electronic and thermal Free Energies -1220.263000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1619 -3.9214 1.1125 4.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3102 -153.7766 -170.4934 14.6695 1.6320 0.7940

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