GENERAL INFO

Title: 000183289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 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: -1071.72103979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3944 -0.4542 1.3675 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5972 -132.8184 -155.3298 0.4353 1.3959 4.9506

JOB |

Energies

Energy Value Units
SCF Done: -1071.72104671 Eh
Zero-point correction 0.447585 Eh
Thermal correction to Energy 0.473857 Eh
Thermal correction to Enthalpy 0.474801 Eh
Thermal correction to Gibbs Free Energy 0.389075 Eh
Sum of electronic and zero-point Energies -1071.273462 Eh
Sum of electronic and thermal Energies -1071.247190 Eh
Sum of electronic and thermal Enthalpies -1071.246246 Eh
Sum of electronic and thermal Free Energies -1071.331972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3345 0.5205 1.5265 4.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4240 -131.7339 -156.2084 -1.2992 0.4905 1.7373

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