GENERAL INFO

Title: 000174644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1198.62554865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1298 -4.1855 -0.9023 4.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0030 -138.1902 -163.4496 -0.0015 2.5194 3.9817

JOB |

Energies

Energy Value Units
SCF Done: -1198.62550014 Eh
Zero-point correction 0.406046 Eh
Thermal correction to Energy 0.429307 Eh
Thermal correction to Enthalpy 0.430251 Eh
Thermal correction to Gibbs Free Energy 0.351521 Eh
Sum of electronic and zero-point Energies -1198.219454 Eh
Sum of electronic and thermal Energies -1198.196193 Eh
Sum of electronic and thermal Enthalpies -1198.195249 Eh
Sum of electronic and thermal Free Energies -1198.273979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1689 -4.2257 0.6221 4.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4231 -137.5026 -164.1571 0.4754 1.3187 -1.6265

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