GENERAL INFO

Title: 000054323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34863
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: -1127.26232885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 3.5841 -0.2845 4.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6154 -148.1767 -148.9625 8.9045 0.3465 0.7927

JOB |

Energies

Energy Value Units
SCF Done: -1127.26233163 Eh
Zero-point correction 0.397141 Eh
Thermal correction to Energy 0.420831 Eh
Thermal correction to Enthalpy 0.421775 Eh
Thermal correction to Gibbs Free Energy 0.342578 Eh
Sum of electronic and zero-point Energies -1126.865190 Eh
Sum of electronic and thermal Energies -1126.841501 Eh
Sum of electronic and thermal Enthalpies -1126.840556 Eh
Sum of electronic and thermal Free Energies -1126.919753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8570 2.9283 -0.0853 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8576 -150.5157 -148.8650 0.0318 0.0284 0.3124

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