GENERAL INFO

Title: 000210250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1002.04612026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5255 -1.4537 -2.5003 16.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1451 -45.2797 -98.6972 -5.6507 -6.7088 35.8109

JOB |

Energies

Energy Value Units
SCF Done: -1002.04610402 Eh
Zero-point correction 0.480714 Eh
Thermal correction to Energy 0.504395 Eh
Thermal correction to Enthalpy 0.505339 Eh
Thermal correction to Gibbs Free Energy 0.426904 Eh
Sum of electronic and zero-point Energies -1001.565390 Eh
Sum of electronic and thermal Energies -1001.541709 Eh
Sum of electronic and thermal Enthalpies -1001.540765 Eh
Sum of electronic and thermal Free Energies -1001.619200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4810 12.6530 -1.0898 12.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8434 -94.0205 -116.7426 -13.6885 2.2979 -2.5368

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