GENERAL INFO

Title: 000100335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 O 2
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: -1126.08465401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7018 -2.6808 1.6677 8.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0458 -156.8649 -149.7751 -2.7189 -10.7598 4.9653

JOB |

Energies

Energy Value Units
SCF Done: -1126.08469173 Eh
Zero-point correction 0.375851 Eh
Thermal correction to Energy 0.399131 Eh
Thermal correction to Enthalpy 0.400075 Eh
Thermal correction to Gibbs Free Energy 0.322054 Eh
Sum of electronic and zero-point Energies -1125.708841 Eh
Sum of electronic and thermal Energies -1125.685561 Eh
Sum of electronic and thermal Enthalpies -1125.684617 Eh
Sum of electronic and thermal Free Energies -1125.762638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6606 -1.3261 2.9754 8.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0560 -150.3687 -157.4853 -7.8281 -8.6010 5.2291

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