GENERAL INFO

Title: 000035696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 5 O 3
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: -1390.19680430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6088 1.0945 3.9561 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3493 -188.8693 -174.0983 -15.4633 -1.2809 -1.9542

JOB |

Energies

Energy Value Units
SCF Done: -1390.19676619 Eh
Zero-point correction 0.463404 Eh
Thermal correction to Energy 0.494222 Eh
Thermal correction to Enthalpy 0.495166 Eh
Thermal correction to Gibbs Free Energy 0.394769 Eh
Sum of electronic and zero-point Energies -1389.733362 Eh
Sum of electronic and thermal Energies -1389.702544 Eh
Sum of electronic and thermal Enthalpies -1389.701600 Eh
Sum of electronic and thermal Free Energies -1389.801997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6407 4.0169 0.7421 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7268 -176.3409 -186.9004 1.1210 16.8989 -2.9412

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