GENERAL INFO

Title: 000068676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1071.98399332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1786 0.0099 -0.8462 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7727 -143.0028 -147.1376 -5.2223 -6.5177 -0.0752

JOB |

Energies

Energy Value Units
SCF Done: -1071.98390182 Eh
Zero-point correction 0.381118 Eh
Thermal correction to Energy 0.403377 Eh
Thermal correction to Enthalpy 0.404321 Eh
Thermal correction to Gibbs Free Energy 0.328394 Eh
Sum of electronic and zero-point Energies -1071.602784 Eh
Sum of electronic and thermal Energies -1071.580525 Eh
Sum of electronic and thermal Enthalpies -1071.579580 Eh
Sum of electronic and thermal Free Energies -1071.655508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1101 0.2133 1.0496 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2013 -143.7575 -147.9601 2.2048 5.7777 -0.4197

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