GENERAL INFO

Title: 000256727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N4O
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: -1149.01857940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6079 -2.4143 1.2917 6.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9974 -160.1002 -164.3463 -7.4924 -8.4682 0.1600

JOB |

Energies

Energy Value Units
SCF Done: -1149.01860238 Eh
Zero-point correction 0.487799 Eh
Thermal correction to Energy 0.510811 Eh
Thermal correction to Enthalpy 0.511755 Eh
Thermal correction to Gibbs Free Energy 0.437541 Eh
Sum of electronic and zero-point Energies -1148.530803 Eh
Sum of electronic and thermal Energies -1148.507792 Eh
Sum of electronic and thermal Enthalpies -1148.506847 Eh
Sum of electronic and thermal Free Energies -1148.581061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6143 -2.3741 1.3382 6.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2775 -160.1643 -164.4606 -8.3441 -8.0978 0.0271

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