GENERAL INFO

Title: 000058881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38104
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: -1018.05223730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9220 0.4510 -0.9397 4.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7502 -129.3110 -139.3076 -3.1806 -1.1707 0.6727

JOB |

Energies

Energy Value Units
SCF Done: -1018.05223574 Eh
Zero-point correction 0.401059 Eh
Thermal correction to Energy 0.423587 Eh
Thermal correction to Enthalpy 0.424532 Eh
Thermal correction to Gibbs Free Energy 0.347077 Eh
Sum of electronic and zero-point Energies -1017.651177 Eh
Sum of electronic and thermal Energies -1017.628648 Eh
Sum of electronic and thermal Enthalpies -1017.627704 Eh
Sum of electronic and thermal Free Energies -1017.705159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7579 -0.6817 -1.3698 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9626 -128.9781 -137.4358 -2.2605 -1.3108 4.7717

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