GENERAL INFO

Title: 000261479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169250
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: -1094.16365467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1465 -1.5277 -0.3840 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1216 -123.7837 -148.7952 1.3506 3.6559 -1.0182

JOB |

Energies

Energy Value Units
SCF Done: -1094.16360025 Eh
Zero-point correction 0.411352 Eh
Thermal correction to Energy 0.436786 Eh
Thermal correction to Enthalpy 0.437730 Eh
Thermal correction to Gibbs Free Energy 0.354420 Eh
Sum of electronic and zero-point Energies -1093.752248 Eh
Sum of electronic and thermal Energies -1093.726814 Eh
Sum of electronic and thermal Enthalpies -1093.725870 Eh
Sum of electronic and thermal Free Energies -1093.809180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3475 1.5096 0.3215 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4482 -124.9620 -148.4308 -4.5684 -3.4637 -2.6706

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