GENERAL INFO

Title: 000188487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 3
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: -901.553710646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4855 -1.8713 1.3035 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8726 -101.0789 -128.5016 5.8314 -0.8758 9.5742

JOB |

Energies

Energy Value Units
SCF Done: -901.553720400 Eh
Zero-point correction 0.337361 Eh
Thermal correction to Energy 0.358339 Eh
Thermal correction to Enthalpy 0.359284 Eh
Thermal correction to Gibbs Free Energy 0.284413 Eh
Sum of electronic and zero-point Energies -901.216359 Eh
Sum of electronic and thermal Energies -901.195381 Eh
Sum of electronic and thermal Enthalpies -901.194437 Eh
Sum of electronic and thermal Free Energies -901.269307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5666 -1.7885 -1.3244 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2114 -101.5464 -128.9573 -5.6567 -0.4226 -9.4244

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