GENERAL INFO

Title: 000057401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1093.50663948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5965 -1.2007 -0.1840 1.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7633 -145.4898 -161.3902 4.3954 0.7839 -7.4525

JOB |

Energies

Energy Value Units
SCF Done: -1093.50672184 Eh
Zero-point correction 0.455995 Eh
Thermal correction to Energy 0.478732 Eh
Thermal correction to Enthalpy 0.479677 Eh
Thermal correction to Gibbs Free Energy 0.403118 Eh
Sum of electronic and zero-point Energies -1093.050727 Eh
Sum of electronic and thermal Energies -1093.027989 Eh
Sum of electronic and thermal Enthalpies -1093.027045 Eh
Sum of electronic and thermal Free Energies -1093.103604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4971 -1.2236 0.2964 1.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8643 -145.3949 -162.5964 -6.8462 1.0141 6.2559

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