GENERAL INFO

Title: 000063218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 3
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: -1202.39349559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 -1.4356 3.1099 3.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4645 -140.8239 -155.1310 -12.3637 -3.8235 3.9549

JOB |

Energies

Energy Value Units
SCF Done: -1202.39345371 Eh
Zero-point correction 0.404263 Eh
Thermal correction to Energy 0.427782 Eh
Thermal correction to Enthalpy 0.428726 Eh
Thermal correction to Gibbs Free Energy 0.349923 Eh
Sum of electronic and zero-point Energies -1201.989190 Eh
Sum of electronic and thermal Energies -1201.965672 Eh
Sum of electronic and thermal Enthalpies -1201.964727 Eh
Sum of electronic and thermal Free Energies -1202.043531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 1.3513 3.1724 3.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3114 -137.6041 -155.6656 3.4706 1.2176 -4.0622

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