GENERAL INFO

Title: 000104956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1187.50871954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2778 5.2506 -0.6167 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3633 -181.8961 -157.2489 35.6303 -6.1081 -8.4708

JOB |

Energies

Energy Value Units
SCF Done: -1187.50873714 Eh
Zero-point correction 0.434820 Eh
Thermal correction to Energy 0.461269 Eh
Thermal correction to Enthalpy 0.462213 Eh
Thermal correction to Gibbs Free Energy 0.372418 Eh
Sum of electronic and zero-point Energies -1187.073917 Eh
Sum of electronic and thermal Energies -1187.047468 Eh
Sum of electronic and thermal Enthalpies -1187.046524 Eh
Sum of electronic and thermal Free Energies -1187.136320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0098 -5.3271 -0.4338 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9905 -185.0743 -157.6149 33.4873 5.8774 9.3818

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