GENERAL INFO

Title: 000296759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO
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: -1058.08184111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6235 -2.5873 -0.2591 3.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2248 -154.9945 -153.2289 2.1482 -3.2170 2.2872

JOB |

Energies

Energy Value Units
SCF Done: -1058.08182717 Eh
Zero-point correction 0.421591 Eh
Thermal correction to Energy 0.445145 Eh
Thermal correction to Enthalpy 0.446089 Eh
Thermal correction to Gibbs Free Energy 0.366547 Eh
Sum of electronic and zero-point Energies -1057.660236 Eh
Sum of electronic and thermal Energies -1057.636682 Eh
Sum of electronic and thermal Enthalpies -1057.635738 Eh
Sum of electronic and thermal Free Energies -1057.715281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6860 2.5598 -0.0104 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7778 -154.5121 -153.4562 1.9450 3.6141 -2.5907

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