GENERAL INFO

Title: 000106510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.53157874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9967 6.2456 0.3533 9.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2252 -103.2149 -135.9306 -8.0972 -9.9823 7.7343

JOB |

Energies

Energy Value Units
SCF Done: -1000.53158037 Eh
Zero-point correction 0.440423 Eh
Thermal correction to Energy 0.465083 Eh
Thermal correction to Enthalpy 0.466028 Eh
Thermal correction to Gibbs Free Energy 0.383201 Eh
Sum of electronic and zero-point Energies -1000.091157 Eh
Sum of electronic and thermal Energies -1000.066497 Eh
Sum of electronic and thermal Enthalpies -1000.065553 Eh
Sum of electronic and thermal Free Energies -1000.148380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9130 -5.8103 -0.3329 9.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8756 -103.3303 -137.4998 -8.9943 5.3541 -4.9595

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