GENERAL INFO

Title: 000201951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 7
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: -1200.50657303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3112 0.1491 0.7558 4.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7981 -154.3550 -164.1104 3.5709 -0.2405 13.6983

JOB |

Energies

Energy Value Units
SCF Done: -1200.50654279 Eh
Zero-point correction 0.504535 Eh
Thermal correction to Energy 0.529774 Eh
Thermal correction to Enthalpy 0.530718 Eh
Thermal correction to Gibbs Free Energy 0.446702 Eh
Sum of electronic and zero-point Energies -1200.002007 Eh
Sum of electronic and thermal Energies -1199.976769 Eh
Sum of electronic and thermal Enthalpies -1199.975825 Eh
Sum of electronic and thermal Free Energies -1200.059841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2757 0.6805 0.6631 4.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7226 -149.0086 -170.1697 4.4407 0.0984 9.7650

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