GENERAL INFO

Title: 000248930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO2
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: -946.491238886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0481 -2.0637 3.1365 4.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8167 -138.2463 -139.1666 -10.9902 13.1231 2.8302

JOB |

Energies

Energy Value Units
SCF Done: -946.491284944 Eh
Zero-point correction 0.470085 Eh
Thermal correction to Energy 0.490644 Eh
Thermal correction to Enthalpy 0.491589 Eh
Thermal correction to Gibbs Free Energy 0.422774 Eh
Sum of electronic and zero-point Energies -946.021200 Eh
Sum of electronic and thermal Energies -946.000641 Eh
Sum of electronic and thermal Enthalpies -945.999696 Eh
Sum of electronic and thermal Free Energies -946.068510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0422 2.2280 3.0257 4.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9441 -138.3102 -139.2041 -11.7175 -12.6689 -2.8685

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