GENERAL INFO

Title: 000295320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O2
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: -1187.39051979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1737 3.7303 0.1713 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4832 -151.7442 -169.3721 0.1853 8.4074 -0.9462

JOB |

Energies

Energy Value Units
SCF Done: -1187.39051937 Eh
Zero-point correction 0.421876 Eh
Thermal correction to Energy 0.447571 Eh
Thermal correction to Enthalpy 0.448515 Eh
Thermal correction to Gibbs Free Energy 0.363898 Eh
Sum of electronic and zero-point Energies -1186.968643 Eh
Sum of electronic and thermal Energies -1186.942948 Eh
Sum of electronic and thermal Enthalpies -1186.942004 Eh
Sum of electronic and thermal Free Energies -1187.026622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 -3.7235 0.2645 3.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6519 -152.3498 -169.2467 0.1824 -8.3287 0.6675

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