GENERAL INFO

Title: 000113391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1052.20969415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9681 -0.3069 1.4750 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
5.4904 -133.0247 -136.4876 -9.9097 -4.1414 14.8991

JOB |

Energies

Energy Value Units
SCF Done: -1052.20959973 Eh
Zero-point correction 0.474343 Eh
Thermal correction to Energy 0.499481 Eh
Thermal correction to Enthalpy 0.500425 Eh
Thermal correction to Gibbs Free Energy 0.417418 Eh
Sum of electronic and zero-point Energies -1051.735256 Eh
Sum of electronic and thermal Energies -1051.710119 Eh
Sum of electronic and thermal Enthalpies -1051.709175 Eh
Sum of electronic and thermal Free Energies -1051.792182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1243 -1.0129 0.0856 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
4.4799 -118.4439 -150.1139 -16.6995 -0.1398 1.8675

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