GENERAL INFO

Title: 000212646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.347389190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 3.2731 -0.8678 3.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9877 -111.9520 -110.8131 -5.9783 3.1674 1.1995

JOB |

Energies

Energy Value Units
SCF Done: -788.347335797 Eh
Zero-point correction 0.331117 Eh
Thermal correction to Energy 0.348413 Eh
Thermal correction to Enthalpy 0.349357 Eh
Thermal correction to Gibbs Free Energy 0.285225 Eh
Sum of electronic and zero-point Energies -788.016219 Eh
Sum of electronic and thermal Energies -787.998923 Eh
Sum of electronic and thermal Enthalpies -787.997978 Eh
Sum of electronic and thermal Free Energies -788.062111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1972 3.3749 0.2732 3.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0052 -112.2888 -110.3555 6.8645 2.4237 -0.8267

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