GENERAL INFO

Title: 000037676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.80480825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 -1.2396 1.4596 2.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0815 -157.2974 -153.5607 -4.6956 1.3720 0.6530

JOB |

Energies

Energy Value Units
SCF Done: -1041.80487652 Eh
Zero-point correction 0.504907 Eh
Thermal correction to Energy 0.529073 Eh
Thermal correction to Enthalpy 0.530017 Eh
Thermal correction to Gibbs Free Energy 0.449905 Eh
Sum of electronic and zero-point Energies -1041.299969 Eh
Sum of electronic and thermal Energies -1041.275804 Eh
Sum of electronic and thermal Enthalpies -1041.274859 Eh
Sum of electronic and thermal Free Energies -1041.354971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 -1.4855 1.1930 2.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0437 -157.7937 -153.5416 -4.2788 0.3818 -0.1049

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