GENERAL INFO

Title: 000170568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1072.38152195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3003 -5.4272 -0.1787 5.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7879 -125.4570 -138.9046 -5.5404 -0.8053 -0.4482

JOB |

Energies

Energy Value Units
SCF Done: -1072.38152476 Eh
Zero-point correction 0.391033 Eh
Thermal correction to Energy 0.415513 Eh
Thermal correction to Enthalpy 0.416457 Eh
Thermal correction to Gibbs Free Energy 0.334687 Eh
Sum of electronic and zero-point Energies -1071.990492 Eh
Sum of electronic and thermal Energies -1071.966012 Eh
Sum of electronic and thermal Enthalpies -1071.965067 Eh
Sum of electronic and thermal Free Energies -1072.046838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 -5.1849 0.3695 5.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8828 -125.9257 -138.9216 5.9493 -0.4233 0.0862

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