GENERAL INFO

Title: 000216135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31NO3
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: -1249.97226346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9208 -2.4324 -0.6261 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3501 -172.1020 -169.0951 -1.9709 -2.4043 -8.1894

JOB |

Energies

Energy Value Units
SCF Done: -1249.97211957 Eh
Zero-point correction 0.504333 Eh
Thermal correction to Energy 0.531448 Eh
Thermal correction to Enthalpy 0.532392 Eh
Thermal correction to Gibbs Free Energy 0.440711 Eh
Sum of electronic and zero-point Energies -1249.467787 Eh
Sum of electronic and thermal Energies -1249.440672 Eh
Sum of electronic and thermal Enthalpies -1249.439727 Eh
Sum of electronic and thermal Free Energies -1249.531408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 -2.3574 0.9993 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0910 -170.0715 -171.5723 1.0216 -2.1041 8.5416

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