GENERAL INFO

Title: 000276829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3
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: -1091.85251594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7391 0.8504 -1.6013 4.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5750 -154.5413 -145.5686 9.5966 -11.8755 -1.6668

JOB |

Energies

Energy Value Units
SCF Done: -1091.85249674 Eh
Zero-point correction 0.367618 Eh
Thermal correction to Energy 0.390973 Eh
Thermal correction to Enthalpy 0.391917 Eh
Thermal correction to Gibbs Free Energy 0.312679 Eh
Sum of electronic and zero-point Energies -1091.484879 Eh
Sum of electronic and thermal Energies -1091.461524 Eh
Sum of electronic and thermal Enthalpies -1091.460580 Eh
Sum of electronic and thermal Free Energies -1091.539818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7563 -1.6468 0.6704 4.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9569 -149.7467 -150.0312 -14.4912 4.9770 -5.2855

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