GENERAL INFO

Title: 000207668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 N 3
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: -1097.05204744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 -0.3273 0.5294 0.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5527 -154.8505 -165.0993 -2.3913 0.8619 -3.7708

JOB |

Energies

Energy Value Units
SCF Done: -1097.05198491 Eh
Zero-point correction 0.522036 Eh
Thermal correction to Energy 0.545827 Eh
Thermal correction to Enthalpy 0.546771 Eh
Thermal correction to Gibbs Free Energy 0.468458 Eh
Sum of electronic and zero-point Energies -1096.529949 Eh
Sum of electronic and thermal Energies -1096.506158 Eh
Sum of electronic and thermal Enthalpies -1096.505214 Eh
Sum of electronic and thermal Free Energies -1096.583526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1934 -0.3478 -0.5139 0.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5422 -154.5113 -165.4044 2.3477 0.6411 3.3043

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