GENERAL INFO

Title: 000152423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98763
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: -1126.11603905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3795 2.1051 -0.2942 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1097 -147.2594 -150.9437 -1.2601 -0.1045 -4.5925

JOB |

Energies

Energy Value Units
SCF Done: -1126.11589788 Eh
Zero-point correction 0.377754 Eh
Thermal correction to Energy 0.400293 Eh
Thermal correction to Enthalpy 0.401238 Eh
Thermal correction to Gibbs Free Energy 0.323396 Eh
Sum of electronic and zero-point Energies -1125.738144 Eh
Sum of electronic and thermal Energies -1125.715605 Eh
Sum of electronic and thermal Enthalpies -1125.714660 Eh
Sum of electronic and thermal Free Energies -1125.792502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4244 2.0521 -0.0111 3.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1125 -145.3091 -152.5609 -0.4731 0.0345 -3.4303

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