GENERAL INFO

Title: 000184093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 5
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: -1051.86723683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9814 -0.4237 0.7591 3.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4504 -157.4198 -155.4628 -9.4396 -1.3260 -0.1016

JOB |

Energies

Energy Value Units
SCF Done: -1051.86717603 Eh
Zero-point correction 0.460536 Eh
Thermal correction to Energy 0.486416 Eh
Thermal correction to Enthalpy 0.487360 Eh
Thermal correction to Gibbs Free Energy 0.402164 Eh
Sum of electronic and zero-point Energies -1051.406640 Eh
Sum of electronic and thermal Energies -1051.380760 Eh
Sum of electronic and thermal Enthalpies -1051.379816 Eh
Sum of electronic and thermal Free Energies -1051.465012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9630 0.4019 0.8381 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1421 -157.2051 -155.3941 -10.1273 -0.3978 0.1775

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