GENERAL INFO

Title: 000201486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 1
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: -827.338072016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 2.3124 0.7667 2.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5833 -114.7540 -111.7239 -0.2180 -2.1104 -2.3176

JOB |

Energies

Energy Value Units
SCF Done: -827.337977406 Eh
Zero-point correction 0.344412 Eh
Thermal correction to Energy 0.362468 Eh
Thermal correction to Enthalpy 0.363412 Eh
Thermal correction to Gibbs Free Energy 0.295788 Eh
Sum of electronic and zero-point Energies -826.993565 Eh
Sum of electronic and thermal Energies -826.975510 Eh
Sum of electronic and thermal Enthalpies -826.974566 Eh
Sum of electronic and thermal Free Energies -827.042189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4898 -2.2992 -0.6462 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4788 -115.1600 -111.6614 -0.3562 1.7441 -2.4326

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