GENERAL INFO

Title: 000020772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.87889953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4653 0.0735 0.0081 0.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8437 -122.4396 -173.2299 -9.4080 0.2064 -0.0817

JOB |

Energies

Energy Value Units
SCF Done: -1190.87884880 Eh
Zero-point correction 0.470802 Eh
Thermal correction to Energy 0.496725 Eh
Thermal correction to Enthalpy 0.497669 Eh
Thermal correction to Gibbs Free Energy 0.414803 Eh
Sum of electronic and zero-point Energies -1190.408047 Eh
Sum of electronic and thermal Energies -1190.382124 Eh
Sum of electronic and thermal Enthalpies -1190.381180 Eh
Sum of electronic and thermal Free Energies -1190.464046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 -0.1877 -0.0103 0.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8932 -123.4085 -173.2301 7.0815 -0.0953 -0.0339

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