GENERAL INFO

Title: 000214118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O
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: -1112.13858004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -3.5306 -4.5299 6.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7403 -150.5981 -162.5269 3.2874 -12.3336 -8.7131

JOB |

Energies

Energy Value Units
SCF Done: -1112.13858091 Eh
Zero-point correction 0.419333 Eh
Thermal correction to Energy 0.441865 Eh
Thermal correction to Enthalpy 0.442809 Eh
Thermal correction to Gibbs Free Energy 0.366292 Eh
Sum of electronic and zero-point Energies -1111.719248 Eh
Sum of electronic and thermal Energies -1111.696716 Eh
Sum of electronic and thermal Enthalpies -1111.695771 Eh
Sum of electronic and thermal Free Energies -1111.772289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3940 3.7069 -4.1493 6.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4837 -152.8679 -161.2373 1.3661 14.4556 8.6921

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