GENERAL INFO

Title: 000198603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -976.454733158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6074 -1.1106 0.4160 1.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6454 -117.9751 -128.4053 -1.5429 10.2772 -2.9575

JOB |

Energies

Energy Value Units
SCF Done: -976.454738804 Eh
Zero-point correction 0.329619 Eh
Thermal correction to Energy 0.349824 Eh
Thermal correction to Enthalpy 0.350769 Eh
Thermal correction to Gibbs Free Energy 0.277007 Eh
Sum of electronic and zero-point Energies -976.125119 Eh
Sum of electronic and thermal Energies -976.104914 Eh
Sum of electronic and thermal Enthalpies -976.103970 Eh
Sum of electronic and thermal Free Energies -976.177732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3983 1.3872 0.3314 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4508 -118.6357 -129.2246 -2.1127 -10.0647 0.1725

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