GENERAL INFO

Title: 000212639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2
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: -944.155893017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1448 -2.0545 -0.9489 3.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2595 -133.7392 -133.7799 11.8049 5.7056 -0.2472

JOB |

Energies

Energy Value Units
SCF Done: -944.155793423 Eh
Zero-point correction 0.419999 Eh
Thermal correction to Energy 0.442360 Eh
Thermal correction to Enthalpy 0.443304 Eh
Thermal correction to Gibbs Free Energy 0.367125 Eh
Sum of electronic and zero-point Energies -943.735794 Eh
Sum of electronic and thermal Energies -943.713434 Eh
Sum of electronic and thermal Enthalpies -943.712489 Eh
Sum of electronic and thermal Free Energies -943.788668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1167 2.2129 0.5908 3.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3218 -134.5060 -133.5993 -12.7049 -3.9872 -0.1716

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