GENERAL INFO

Title: 000025921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 N 2
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: -1004.90661829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1428 -1.8459 1.6231 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3607 -149.7805 -146.8562 -10.3688 5.2761 -1.4903

JOB |

Energies

Energy Value Units
SCF Done: -1004.90660851 Eh
Zero-point correction 0.515756 Eh
Thermal correction to Energy 0.542708 Eh
Thermal correction to Enthalpy 0.543652 Eh
Thermal correction to Gibbs Free Energy 0.458518 Eh
Sum of electronic and zero-point Energies -1004.390853 Eh
Sum of electronic and thermal Energies -1004.363901 Eh
Sum of electronic and thermal Enthalpies -1004.362956 Eh
Sum of electronic and thermal Free Energies -1004.448091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 -1.7168 -1.5611 2.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7036 -141.8409 -148.0602 6.5212 4.5775 2.5367

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