GENERAL INFO

Title: 000249471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O3
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: -1147.18312027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9711 -4.0387 -3.1701 5.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1163 -154.6441 -153.3834 13.4596 -5.9685 -2.0784

JOB |

Energies

Energy Value Units
SCF Done: -1147.18307215 Eh
Zero-point correction 0.386586 Eh
Thermal correction to Energy 0.410508 Eh
Thermal correction to Enthalpy 0.411452 Eh
Thermal correction to Gibbs Free Energy 0.329473 Eh
Sum of electronic and zero-point Energies -1146.796486 Eh
Sum of electronic and thermal Energies -1146.772564 Eh
Sum of electronic and thermal Enthalpies -1146.771620 Eh
Sum of electronic and thermal Free Energies -1146.853599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6497 4.2958 2.9031 5.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9065 -152.6836 -153.7270 -14.3746 5.9926 -1.6240

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