GENERAL INFO

Title: 000102145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 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: -1043.00693558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2090 0.0002 1.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1840 -145.1122 -160.5318 0.0012 5.5008 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1043.00690830 Eh
Zero-point correction 0.523667 Eh
Thermal correction to Energy 0.549058 Eh
Thermal correction to Enthalpy 0.550002 Eh
Thermal correction to Gibbs Free Energy 0.462179 Eh
Sum of electronic and zero-point Energies -1042.483241 Eh
Sum of electronic and thermal Energies -1042.457850 Eh
Sum of electronic and thermal Enthalpies -1042.456906 Eh
Sum of electronic and thermal Free Energies -1042.544729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2090 -0.0001 1.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9756 -145.2470 -160.7399 -0.0001 5.1980 0.0002

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