GENERAL INFO

Title: 000272936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O
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: -1113.36727543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1033 0.2247 2.1565 2.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3403 -156.9431 -152.3652 -0.4275 4.0692 -0.9339

JOB |

Energies

Energy Value Units
SCF Done: -1113.36714378 Eh
Zero-point correction 0.438648 Eh
Thermal correction to Energy 0.462979 Eh
Thermal correction to Enthalpy 0.463923 Eh
Thermal correction to Gibbs Free Energy 0.384702 Eh
Sum of electronic and zero-point Energies -1112.928496 Eh
Sum of electronic and thermal Energies -1112.904165 Eh
Sum of electronic and thermal Enthalpies -1112.903221 Eh
Sum of electronic and thermal Free Energies -1112.982442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0388 0.0243 -2.1706 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1140 -156.7452 -152.9974 0.4770 3.1909 1.2574

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