GENERAL INFO

Title: 000262673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO2
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: -826.432503213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2402 0.4051 -0.3841 1.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5903 -112.6813 -113.4926 5.8931 -5.1125 -4.2123

JOB |

Energies

Energy Value Units
SCF Done: -826.432454166 Eh
Zero-point correction 0.335698 Eh
Thermal correction to Energy 0.355326 Eh
Thermal correction to Enthalpy 0.356270 Eh
Thermal correction to Gibbs Free Energy 0.282345 Eh
Sum of electronic and zero-point Energies -826.096756 Eh
Sum of electronic and thermal Energies -826.077128 Eh
Sum of electronic and thermal Enthalpies -826.076184 Eh
Sum of electronic and thermal Free Energies -826.150109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2546 -0.5257 -0.0103 1.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8225 -108.4693 -117.3200 -8.3341 -0.0993 0.1112

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