GENERAL INFO

Title: 000170811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -939.378151228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7893 -0.6706 1.2731 7.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2535 -126.5666 -129.7674 -4.5348 -1.3263 -5.8791

JOB |

Energies

Energy Value Units
SCF Done: -939.378140089 Eh
Zero-point correction 0.328594 Eh
Thermal correction to Energy 0.349917 Eh
Thermal correction to Enthalpy 0.350861 Eh
Thermal correction to Gibbs Free Energy 0.272966 Eh
Sum of electronic and zero-point Energies -939.049546 Eh
Sum of electronic and thermal Energies -939.028223 Eh
Sum of electronic and thermal Enthalpies -939.027279 Eh
Sum of electronic and thermal Free Energies -939.105174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7929 -0.8717 -1.1210 7.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1833 -124.1577 -132.3538 4.1256 -2.9912 4.4990

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