GENERAL INFO

Title: 000132327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 5 O 1
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: -1201.90786476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5813 3.8749 -0.8611 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2299 -152.6206 -163.4097 -2.0653 2.1214 0.4798

JOB |

Energies

Energy Value Units
SCF Done: -1201.90787269 Eh
Zero-point correction 0.456228 Eh
Thermal correction to Energy 0.482172 Eh
Thermal correction to Enthalpy 0.483116 Eh
Thermal correction to Gibbs Free Energy 0.396380 Eh
Sum of electronic and zero-point Energies -1201.451645 Eh
Sum of electronic and thermal Energies -1201.425701 Eh
Sum of electronic and thermal Enthalpies -1201.424757 Eh
Sum of electronic and thermal Free Energies -1201.511492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4597 3.9829 -0.8666 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4815 -153.0333 -163.3602 -3.0249 2.4536 0.4360

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