GENERAL INFO

Title: 000061065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1017.15234686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3037 5.3969 -0.3809 13.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1830 -125.4764 -123.6185 7.1364 10.5485 5.3146

JOB |

Energies

Energy Value Units
SCF Done: -1017.15234721 Eh
Zero-point correction 0.396517 Eh
Thermal correction to Energy 0.416404 Eh
Thermal correction to Enthalpy 0.417348 Eh
Thermal correction to Gibbs Free Energy 0.351022 Eh
Sum of electronic and zero-point Energies -1016.755830 Eh
Sum of electronic and thermal Energies -1016.735944 Eh
Sum of electronic and thermal Enthalpies -1016.734999 Eh
Sum of electronic and thermal Free Energies -1016.801325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1619 -5.0407 -0.4727 13.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2256 -124.5438 -124.9887 9.7483 -7.9258 -5.4087

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