GENERAL INFO

Title: 000086120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1018.11643332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4656 -1.8276 0.9893 2.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1758 -130.3927 -130.3613 6.8720 -6.7831 2.6754

JOB |

Energies

Energy Value Units
SCF Done: -1018.11636749 Eh
Zero-point correction 0.400879 Eh
Thermal correction to Energy 0.424714 Eh
Thermal correction to Enthalpy 0.425658 Eh
Thermal correction to Gibbs Free Energy 0.343463 Eh
Sum of electronic and zero-point Energies -1017.715489 Eh
Sum of electronic and thermal Energies -1017.691654 Eh
Sum of electronic and thermal Enthalpies -1017.690709 Eh
Sum of electronic and thermal Free Energies -1017.772904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 1.5528 -1.2622 2.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1750 -131.3497 -131.7641 -5.7008 7.2789 3.9279

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