GENERAL INFO

Title: 000028385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 1
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: -943.905351139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5484 0.9711 -0.2661 1.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9289 -131.2621 -138.5147 3.0006 2.9677 -1.0489

JOB |

Energies

Energy Value Units
SCF Done: -943.905418596 Eh
Zero-point correction 0.407905 Eh
Thermal correction to Energy 0.428328 Eh
Thermal correction to Enthalpy 0.429273 Eh
Thermal correction to Gibbs Free Energy 0.359002 Eh
Sum of electronic and zero-point Energies -943.497514 Eh
Sum of electronic and thermal Energies -943.477090 Eh
Sum of electronic and thermal Enthalpies -943.476146 Eh
Sum of electronic and thermal Free Energies -943.546416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4736 1.0072 -0.2779 1.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2523 -131.7330 -138.5747 2.1737 2.4694 -1.5107

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