GENERAL INFO

Title: 000034029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21545
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: -1019.07191923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3057 -0.5269 -2.5992 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4487 -133.4703 -149.5690 -1.6559 2.6234 -1.8639

JOB |

Energies

Energy Value Units
SCF Done: -1019.07190904 Eh
Zero-point correction 0.409112 Eh
Thermal correction to Energy 0.431425 Eh
Thermal correction to Enthalpy 0.432369 Eh
Thermal correction to Gibbs Free Energy 0.355644 Eh
Sum of electronic and zero-point Energies -1018.662797 Eh
Sum of electronic and thermal Energies -1018.640484 Eh
Sum of electronic and thermal Enthalpies -1018.639540 Eh
Sum of electronic and thermal Free Energies -1018.716265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3277 0.1876 -2.6345 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2195 -133.2673 -149.6683 -1.9108 -3.3487 -0.2210

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