GENERAL INFO

Title: 000040038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1
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: -830.717007364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 -0.2861 0.1347 0.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3733 -122.5326 -119.7591 0.8713 -1.0583 -1.9615

JOB |

Energies

Energy Value Units
SCF Done: -830.716950494 Eh
Zero-point correction 0.397000 Eh
Thermal correction to Energy 0.416420 Eh
Thermal correction to Enthalpy 0.417364 Eh
Thermal correction to Gibbs Free Energy 0.348185 Eh
Sum of electronic and zero-point Energies -830.319950 Eh
Sum of electronic and thermal Energies -830.300531 Eh
Sum of electronic and thermal Enthalpies -830.299587 Eh
Sum of electronic and thermal Free Energies -830.368765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5917 -0.3110 0.1720 0.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2820 -122.9512 -119.5102 0.7066 -1.2504 -1.6127

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