GENERAL INFO

Title: 000259658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.551310613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2737 1.5185 -0.2433 3.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6625 -132.8506 -117.6236 3.1790 -10.2582 -5.0799

JOB |

Energies

Energy Value Units
SCF Done: -901.551297692 Eh
Zero-point correction 0.337127 Eh
Thermal correction to Energy 0.358696 Eh
Thermal correction to Enthalpy 0.359640 Eh
Thermal correction to Gibbs Free Energy 0.282828 Eh
Sum of electronic and zero-point Energies -901.214171 Eh
Sum of electronic and thermal Energies -901.192602 Eh
Sum of electronic and thermal Enthalpies -901.191657 Eh
Sum of electronic and thermal Free Energies -901.268470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2732 1.5259 -0.2012 3.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1840 -133.1426 -116.4924 2.1215 -11.2671 -4.3339

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