GENERAL INFO

Title: 000174638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 5 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: -1201.01667978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9271 -4.3863 -0.9669 5.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6218 -146.9235 -161.9863 10.9233 5.8922 1.4766

JOB |

Energies

Energy Value Units
SCF Done: -1201.01623437 Eh
Zero-point correction 0.452449 Eh
Thermal correction to Energy 0.476630 Eh
Thermal correction to Enthalpy 0.477574 Eh
Thermal correction to Gibbs Free Energy 0.396941 Eh
Sum of electronic and zero-point Energies -1200.563786 Eh
Sum of electronic and thermal Energies -1200.539604 Eh
Sum of electronic and thermal Enthalpies -1200.538660 Eh
Sum of electronic and thermal Free Energies -1200.619293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9322 -4.4874 0.1419 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3516 -146.6871 -161.9834 -11.5199 3.6670 1.0501

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