GENERAL INFO

Title: 000202021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1161.24766608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7799 0.2879 0.5459 4.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1787 -142.3291 -163.4206 3.2849 -1.6501 8.9709

JOB |

Energies

Energy Value Units
SCF Done: -1161.24760237 Eh
Zero-point correction 0.476339 Eh
Thermal correction to Energy 0.501232 Eh
Thermal correction to Enthalpy 0.502176 Eh
Thermal correction to Gibbs Free Energy 0.417827 Eh
Sum of electronic and zero-point Energies -1160.771264 Eh
Sum of electronic and thermal Energies -1160.746371 Eh
Sum of electronic and thermal Enthalpies -1160.745426 Eh
Sum of electronic and thermal Free Energies -1160.829776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7463 0.7384 0.3997 4.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5057 -139.4781 -166.7371 3.3642 -1.7693 1.8100

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