GENERAL INFO

Title: 000298705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO3
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: -1133.47423247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6499 0.5039 -1.4668 4.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2217 -157.3126 -148.5307 9.7431 -6.9409 -0.8520

JOB |

Energies

Energy Value Units
SCF Done: -1133.47421950 Eh
Zero-point correction 0.438848 Eh
Thermal correction to Energy 0.465869 Eh
Thermal correction to Enthalpy 0.466814 Eh
Thermal correction to Gibbs Free Energy 0.376058 Eh
Sum of electronic and zero-point Energies -1133.035371 Eh
Sum of electronic and thermal Energies -1133.008350 Eh
Sum of electronic and thermal Enthalpies -1133.007406 Eh
Sum of electronic and thermal Free Energies -1133.098161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6114 -1.5034 -0.7081 4.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5583 -148.3418 -158.1259 -6.4792 -9.0562 0.5730

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