GENERAL INFO

Title: 000240954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148267
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: -1094.25959688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7457 0.0699 -2.0699 4.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8977 -134.4920 -148.4672 -5.4427 -4.0056 0.1290

JOB |

Energies

Energy Value Units
SCF Done: -1094.25964014 Eh
Zero-point correction 0.414783 Eh
Thermal correction to Energy 0.438394 Eh
Thermal correction to Enthalpy 0.439338 Eh
Thermal correction to Gibbs Free Energy 0.360963 Eh
Sum of electronic and zero-point Energies -1093.844857 Eh
Sum of electronic and thermal Energies -1093.821246 Eh
Sum of electronic and thermal Enthalpies -1093.820302 Eh
Sum of electronic and thermal Free Energies -1093.898677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6171 -0.5464 -2.2209 4.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6125 -137.2976 -148.3515 -8.3527 -3.8375 -0.1534

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