GENERAL INFO

Title: 000230608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O
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: -1016.45026753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4645 2.4931 0.4915 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4079 -137.4863 -142.0605 6.5050 2.3173 1.4566

JOB |

Energies

Energy Value Units
SCF Done: -1016.45031194 Eh
Zero-point correction 0.437761 Eh
Thermal correction to Energy 0.459229 Eh
Thermal correction to Enthalpy 0.460173 Eh
Thermal correction to Gibbs Free Energy 0.386015 Eh
Sum of electronic and zero-point Energies -1016.012551 Eh
Sum of electronic and thermal Energies -1015.991083 Eh
Sum of electronic and thermal Enthalpies -1015.990139 Eh
Sum of electronic and thermal Free Energies -1016.064297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3730 -2.5617 0.3921 2.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7235 -137.9317 -142.2657 6.4999 -1.8709 -1.1568

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