GENERAL INFO

Title: 000135483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1262.25257824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 4.4214 -0.0636 4.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6007 -142.9732 -174.0409 -1.3275 -0.3022 -1.3629

JOB |

Energies

Energy Value Units
SCF Done: -1262.25258868 Eh
Zero-point correction 0.490430 Eh
Thermal correction to Energy 0.519793 Eh
Thermal correction to Enthalpy 0.520737 Eh
Thermal correction to Gibbs Free Energy 0.427234 Eh
Sum of electronic and zero-point Energies -1261.762159 Eh
Sum of electronic and thermal Energies -1261.732796 Eh
Sum of electronic and thermal Enthalpies -1261.731852 Eh
Sum of electronic and thermal Free Energies -1261.825355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0336 -4.4214 0.0431 4.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5849 -144.2499 -174.1076 -1.3698 -0.2297 1.4928

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