GENERAL INFO

Title: 000246337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.241255016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4154 -0.0236 -0.7419 0.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7894 -93.5852 -115.5615 3.3903 -8.8992 5.7185

JOB |

Energies

Energy Value Units
SCF Done: -751.241241969 Eh
Zero-point correction 0.332225 Eh
Thermal correction to Energy 0.350156 Eh
Thermal correction to Enthalpy 0.351101 Eh
Thermal correction to Gibbs Free Energy 0.284136 Eh
Sum of electronic and zero-point Energies -750.909017 Eh
Sum of electronic and thermal Energies -750.891086 Eh
Sum of electronic and thermal Enthalpies -750.890141 Eh
Sum of electronic and thermal Free Energies -750.957106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3763 -0.0169 0.7629 0.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9396 -94.2806 -115.4866 -3.1972 8.2700 7.1326

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