GENERAL INFO

Title: 000227780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142910
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: -1146.99715595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9985 -0.3421 0.8484 1.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9458 -138.1782 -166.3408 3.4322 -9.1172 9.1435

JOB |

Energies

Energy Value Units
SCF Done: -1146.99706764 Eh
Zero-point correction 0.385367 Eh
Thermal correction to Energy 0.408255 Eh
Thermal correction to Enthalpy 0.409199 Eh
Thermal correction to Gibbs Free Energy 0.329720 Eh
Sum of electronic and zero-point Energies -1146.611701 Eh
Sum of electronic and thermal Energies -1146.588813 Eh
Sum of electronic and thermal Enthalpies -1146.587869 Eh
Sum of electronic and thermal Free Energies -1146.667348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 -0.6035 0.7038 1.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9986 -147.0606 -157.5001 6.0086 -7.0895 16.0119

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