GENERAL INFO

Title: 000219164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.026940011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6624 0.5055 0.9099 1.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9387 -100.4216 -106.2837 0.8978 0.7776 -1.3119

JOB |

Energies

Energy Value Units
SCF Done: -750.026930768 Eh
Zero-point correction 0.308739 Eh
Thermal correction to Energy 0.325718 Eh
Thermal correction to Enthalpy 0.326662 Eh
Thermal correction to Gibbs Free Energy 0.265125 Eh
Sum of electronic and zero-point Energies -749.718191 Eh
Sum of electronic and thermal Energies -749.701213 Eh
Sum of electronic and thermal Enthalpies -749.700269 Eh
Sum of electronic and thermal Free Energies -749.761806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6466 0.4206 0.9624 1.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9841 -100.2766 -106.5167 0.7803 0.9308 -0.7859

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