GENERAL INFO

Title: 000184637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1127.28881620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8046 2.7165 0.4334 3.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8802 -156.8606 -160.6531 7.0966 0.0798 -7.6793

JOB |

Energies

Energy Value Units
SCF Done: -1127.28877547 Eh
Zero-point correction 0.401176 Eh
Thermal correction to Energy 0.423911 Eh
Thermal correction to Enthalpy 0.424855 Eh
Thermal correction to Gibbs Free Energy 0.347556 Eh
Sum of electronic and zero-point Energies -1126.887600 Eh
Sum of electronic and thermal Energies -1126.864865 Eh
Sum of electronic and thermal Enthalpies -1126.863921 Eh
Sum of electronic and thermal Free Energies -1126.941220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8051 2.7497 -0.0462 3.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0829 -159.3147 -158.2790 -7.1095 -1.3663 7.8743

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