GENERAL INFO

Title: 000042526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 4
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: -1113.06393939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7523 -0.4417 0.0059 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9991 -159.9154 -156.0145 3.9477 -0.6269 -1.1188

JOB |

Energies

Energy Value Units
SCF Done: -1113.06390946 Eh
Zero-point correction 0.503132 Eh
Thermal correction to Energy 0.531567 Eh
Thermal correction to Enthalpy 0.532511 Eh
Thermal correction to Gibbs Free Energy 0.440006 Eh
Sum of electronic and zero-point Energies -1112.560778 Eh
Sum of electronic and thermal Energies -1112.532342 Eh
Sum of electronic and thermal Enthalpies -1112.531398 Eh
Sum of electronic and thermal Free Energies -1112.623903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7810 0.2999 -0.0478 1.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1307 -158.6030 -156.6823 4.5019 -0.5962 1.7352

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