GENERAL INFO

Title: 000025401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.04748366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6338 2.3422 -3.0254 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2754 -134.0485 -143.0978 -6.2422 12.4264 -3.3463

JOB |

Energies

Energy Value Units
SCF Done: -1019.04749632 Eh
Zero-point correction 0.410822 Eh
Thermal correction to Energy 0.432864 Eh
Thermal correction to Enthalpy 0.433808 Eh
Thermal correction to Gibbs Free Energy 0.357722 Eh
Sum of electronic and zero-point Energies -1018.636674 Eh
Sum of electronic and thermal Energies -1018.614632 Eh
Sum of electronic and thermal Enthalpies -1018.613688 Eh
Sum of electronic and thermal Free Energies -1018.689775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1423 -3.1429 -0.8980 5.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0257 -131.2816 -141.9263 -11.3695 -7.1658 -0.5222

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