GENERAL INFO

Title: 000100830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 5 O 6
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: -1538.29234682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3425 7.6450 7.4693 14.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7286 -191.9032 -189.6284 10.5802 5.6469 8.8395

JOB |

Energies

Energy Value Units
SCF Done: -1538.29239296 Eh
Zero-point correction 0.447548 Eh
Thermal correction to Energy 0.478165 Eh
Thermal correction to Enthalpy 0.479110 Eh
Thermal correction to Gibbs Free Energy 0.381097 Eh
Sum of electronic and zero-point Energies -1537.844845 Eh
Sum of electronic and thermal Energies -1537.814227 Eh
Sum of electronic and thermal Enthalpies -1537.813283 Eh
Sum of electronic and thermal Free Energies -1537.911296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7153 -12.4887 -0.6600 14.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0013 -177.8195 -199.8238 -3.3912 3.9296 1.7768

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