GENERAL INFO

Title: 000108418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 N 1
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: -1136.37933383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 1.4327 -0.0104 1.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1896 -150.2434 -166.8505 -0.0164 -3.8072 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -1136.37934954 Eh
Zero-point correction 0.464596 Eh
Thermal correction to Energy 0.490192 Eh
Thermal correction to Enthalpy 0.491136 Eh
Thermal correction to Gibbs Free Energy 0.404152 Eh
Sum of electronic and zero-point Energies -1135.914753 Eh
Sum of electronic and thermal Energies -1135.889157 Eh
Sum of electronic and thermal Enthalpies -1135.888213 Eh
Sum of electronic and thermal Free Energies -1135.975198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -1.4326 -0.0002 1.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9044 -150.2019 -167.1294 0.0290 3.9537 0.0087

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