GENERAL INFO

Title: 000266284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N4O
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: -1145.48178527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0500 1.3690 0.3979 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0072 -151.1510 -165.2502 -4.1510 4.7934 -8.6972

JOB |

Energies

Energy Value Units
SCF Done: -1145.48176974 Eh
Zero-point correction 0.414002 Eh
Thermal correction to Energy 0.439665 Eh
Thermal correction to Enthalpy 0.440609 Eh
Thermal correction to Gibbs Free Energy 0.357337 Eh
Sum of electronic and zero-point Energies -1145.067767 Eh
Sum of electronic and thermal Energies -1145.042105 Eh
Sum of electronic and thermal Enthalpies -1145.041161 Eh
Sum of electronic and thermal Free Energies -1145.124433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0695 -1.3568 -0.3877 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7992 -151.2307 -165.1304 3.8409 -4.8886 -8.7442

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