GENERAL INFO

Title: 000052783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -986.523117246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7448 0.6862 0.9204 1.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7190 -148.4840 -145.2815 -1.7252 -5.2103 3.0731

JOB |

Energies

Energy Value Units
SCF Done: -986.523120322 Eh
Zero-point correction 0.489828 Eh
Thermal correction to Energy 0.511483 Eh
Thermal correction to Enthalpy 0.512428 Eh
Thermal correction to Gibbs Free Energy 0.439475 Eh
Sum of electronic and zero-point Energies -986.033292 Eh
Sum of electronic and thermal Energies -986.011637 Eh
Sum of electronic and thermal Enthalpies -986.010693 Eh
Sum of electronic and thermal Free Energies -986.083646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7614 -0.6264 0.9483 1.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9562 -148.8392 -145.0523 -1.3905 5.1546 -2.7300

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