GENERAL INFO

Title: 000179192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.535183198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4445 -3.6127 -1.3994 4.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7234 -117.9986 -122.7137 9.0302 2.8607 -0.3521

JOB |

Energies

Energy Value Units
SCF Done: -902.535189260 Eh
Zero-point correction 0.345856 Eh
Thermal correction to Energy 0.366371 Eh
Thermal correction to Enthalpy 0.367315 Eh
Thermal correction to Gibbs Free Energy 0.294564 Eh
Sum of electronic and zero-point Energies -902.189334 Eh
Sum of electronic and thermal Energies -902.168818 Eh
Sum of electronic and thermal Enthalpies -902.167874 Eh
Sum of electronic and thermal Free Energies -902.240626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 -3.5856 -1.3037 4.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9725 -117.9860 -122.7063 8.1539 2.4547 -0.5215

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