GENERAL INFO

Title: 000100007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1128.48847702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3403 -2.9998 5.9913 7.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5722 -162.0557 -152.3722 -7.3016 -6.8572 10.1900

JOB |

Energies

Energy Value Units
SCF Done: -1128.48837230 Eh
Zero-point correction 0.420210 Eh
Thermal correction to Energy 0.445295 Eh
Thermal correction to Enthalpy 0.446239 Eh
Thermal correction to Gibbs Free Energy 0.363101 Eh
Sum of electronic and zero-point Energies -1128.068163 Eh
Sum of electronic and thermal Energies -1128.043078 Eh
Sum of electronic and thermal Enthalpies -1128.042133 Eh
Sum of electronic and thermal Free Energies -1128.125271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3712 4.4780 4.9693 7.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3490 -166.4570 -147.7305 -6.0248 7.7818 -6.1909

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