GENERAL INFO

Title: 000116238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 1
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: -867.790000880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7473 -1.3619 -0.1670 1.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8039 -118.5420 -123.9702 -1.8829 3.3748 -2.4466

JOB |

Energies

Energy Value Units
SCF Done: -867.789987670 Eh
Zero-point correction 0.393367 Eh
Thermal correction to Energy 0.414986 Eh
Thermal correction to Enthalpy 0.415930 Eh
Thermal correction to Gibbs Free Energy 0.337559 Eh
Sum of electronic and zero-point Energies -867.396621 Eh
Sum of electronic and thermal Energies -867.375002 Eh
Sum of electronic and thermal Enthalpies -867.374058 Eh
Sum of electronic and thermal Free Energies -867.452428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6834 1.3673 0.3239 1.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1334 -118.2899 -124.2854 2.6727 -3.2110 -1.7685

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