GENERAL INFO

Title: 000254984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O6
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: -1392.24364700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1643 2.0607 3.0923 8.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3869 -167.0202 -162.6101 -14.0352 -11.9986 -14.4126

JOB |

Energies

Energy Value Units
SCF Done: -1392.24340027 Eh
Zero-point correction 0.454230 Eh
Thermal correction to Energy 0.483192 Eh
Thermal correction to Enthalpy 0.484136 Eh
Thermal correction to Gibbs Free Energy 0.387399 Eh
Sum of electronic and zero-point Energies -1391.789171 Eh
Sum of electronic and thermal Energies -1391.760208 Eh
Sum of electronic and thermal Enthalpies -1391.759264 Eh
Sum of electronic and thermal Free Energies -1391.856001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0779 -4.8635 -2.1252 8.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3448 -160.6865 -172.3332 -16.9681 -14.6340 -6.3579

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