GENERAL INFO

Title: 000276845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174419
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: -1187.30662196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1435 2.0225 -1.6209 2.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5523 -124.9821 -172.1672 -11.9901 4.6864 1.9528

JOB |

Energies

Energy Value Units
SCF Done: -1187.30662509 Eh
Zero-point correction 0.418971 Eh
Thermal correction to Energy 0.445818 Eh
Thermal correction to Enthalpy 0.446762 Eh
Thermal correction to Gibbs Free Energy 0.359594 Eh
Sum of electronic and zero-point Energies -1186.887654 Eh
Sum of electronic and thermal Energies -1186.860807 Eh
Sum of electronic and thermal Enthalpies -1186.859863 Eh
Sum of electronic and thermal Free Energies -1186.947031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1480 2.1186 1.4895 2.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7691 -124.4369 -172.3999 12.1212 2.5462 -4.4068

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