GENERAL INFO

Title: 000112460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 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: -1016.66731136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4308 0.2849 0.2789 4.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6531 -144.6052 -136.6663 2.5223 14.2965 6.0013

JOB |

Energies

Energy Value Units
SCF Done: -1016.66728969 Eh
Zero-point correction 0.361492 Eh
Thermal correction to Energy 0.385031 Eh
Thermal correction to Enthalpy 0.385975 Eh
Thermal correction to Gibbs Free Energy 0.302868 Eh
Sum of electronic and zero-point Energies -1016.305797 Eh
Sum of electronic and thermal Energies -1016.282259 Eh
Sum of electronic and thermal Enthalpies -1016.281314 Eh
Sum of electronic and thermal Free Energies -1016.364422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4213 -0.3679 -0.3287 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6291 -134.6538 -146.2291 14.0512 -0.2483 4.8059

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