GENERAL INFO

Title: 000158431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1162.41038332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9359 -0.2220 1.3061 5.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1136 -165.2778 -147.6438 5.3712 -6.1269 -1.8899

JOB |

Energies

Energy Value Units
SCF Done: -1162.41035854 Eh
Zero-point correction 0.495494 Eh
Thermal correction to Energy 0.522761 Eh
Thermal correction to Enthalpy 0.523706 Eh
Thermal correction to Gibbs Free Energy 0.436288 Eh
Sum of electronic and zero-point Energies -1161.914865 Eh
Sum of electronic and thermal Energies -1161.887597 Eh
Sum of electronic and thermal Enthalpies -1161.886653 Eh
Sum of electronic and thermal Free Energies -1161.974071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9284 0.5442 1.2357 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1869 -166.0591 -147.4745 4.8747 6.3143 1.4127

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