GENERAL INFO

Title: 000297022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO3
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: -1094.21611918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5283 1.2965 1.8355 2.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9750 -137.5360 -144.1610 0.3061 -6.3025 4.1847

JOB |

Energies

Energy Value Units
SCF Done: -1094.21618084 Eh
Zero-point correction 0.414750 Eh
Thermal correction to Energy 0.438119 Eh
Thermal correction to Enthalpy 0.439063 Eh
Thermal correction to Gibbs Free Energy 0.359200 Eh
Sum of electronic and zero-point Energies -1093.801431 Eh
Sum of electronic and thermal Energies -1093.778062 Eh
Sum of electronic and thermal Enthalpies -1093.777117 Eh
Sum of electronic and thermal Free Energies -1093.856981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5625 1.6238 1.5184 2.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8661 -136.3083 -145.6815 -0.8217 -6.0472 2.6225

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