GENERAL INFO

Title: 000285271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.849475333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 -0.9517 3.5342 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8836 -128.6239 -124.7800 0.6633 -3.8150 1.1023

JOB |

Energies

Energy Value Units
SCF Done: -867.849462281 Eh
Zero-point correction 0.400604 Eh
Thermal correction to Energy 0.418630 Eh
Thermal correction to Enthalpy 0.419574 Eh
Thermal correction to Gibbs Free Energy 0.353716 Eh
Sum of electronic and zero-point Energies -867.448858 Eh
Sum of electronic and thermal Energies -867.430833 Eh
Sum of electronic and thermal Enthalpies -867.429888 Eh
Sum of electronic and thermal Free Energies -867.495746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -2.9610 2.1518 3.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8759 -127.6993 -125.5805 3.8342 -2.3922 -1.5726

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