GENERAL INFO

Title: 000027293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18654
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: -1262.23184988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6965 -5.5733 0.2453 6.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0965 -165.9234 -176.7848 40.2598 5.0532 2.0196

JOB |

Energies

Energy Value Units
SCF Done: -1262.23186016 Eh
Zero-point correction 0.490314 Eh
Thermal correction to Energy 0.520169 Eh
Thermal correction to Enthalpy 0.521113 Eh
Thermal correction to Gibbs Free Energy 0.425561 Eh
Sum of electronic and zero-point Energies -1261.741546 Eh
Sum of electronic and thermal Energies -1261.711691 Eh
Sum of electronic and thermal Enthalpies -1261.710747 Eh
Sum of electronic and thermal Free Energies -1261.806300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5122 -5.6569 0.2822 6.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2479 -169.5383 -176.7039 40.5285 5.0225 2.1965

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