GENERAL INFO

Title: 000070577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46961
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: -901.543776494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1348 -0.0232 -1.8405 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0146 -111.4691 -120.3958 -12.5862 -7.5332 -1.9717

JOB |

Energies

Energy Value Units
SCF Done: -901.543778420 Eh
Zero-point correction 0.339976 Eh
Thermal correction to Energy 0.360057 Eh
Thermal correction to Enthalpy 0.361001 Eh
Thermal correction to Gibbs Free Energy 0.287181 Eh
Sum of electronic and zero-point Energies -901.203802 Eh
Sum of electronic and thermal Energies -901.183721 Eh
Sum of electronic and thermal Enthalpies -901.182777 Eh
Sum of electronic and thermal Free Energies -901.256597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0256 -0.0139 1.9593 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9807 -114.5598 -122.2238 11.9216 -9.1156 2.7506

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